Molecule card · MolClass #150579

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(cc1)c1ccccc1

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)c2ccc(cc2)c2ccccc2)c2cc…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID: 150579
InChIKey: JYZAODATJGFJJL-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2C=CC(=CC2)C=3C=CC=CC3)C4=CC=C(OCCCO)C=C4C1N(C(=O)C=5C=CC(=CC5)C=6C=CC=CC6)CC=7OC(=CC7)C=8C=CC=C(C8)C(F)(F)F)C
Standard InChI: InChI=1S/C55H47F3N2O7/c1-3-12-50(66-36(2)62)52-51(47-34-45(65-32-11-31-61)27-29-48(47)60(52)54(64)42-25-21-40(22-26-42)38-15-8-5-9-16-38)59(53(63)41-23-19-39(20-24-41)37-13-6-4-7-14-37)35-46-28-30-49(67-46)43-17-10-18-44(33-43)55(56,57)58/h3-10,13-30,33-34,50-52,61H,1,11-12,31-32,35H2,2H3
Stored Murcko scaffold: o1c(ccc1CN([CH]c2ccc(cc2)-c3ccccc3)C4c5ccccc5N([CH]c6ccc(cc6)-c7ccccc7)C4)-c8ccccc8

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-09-24
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-24
Rotatable bonds: 20; CDK 2.12 · 2026-09-24
Topological polar surface area: 109.52 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 904.968 g/mol; CDK 2.12 · 2026-09-24
XLogP: 12.103; CDK 2.12 · 2026-09-24

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 59.1%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.8%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 50.8%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-09-24

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-09-24

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 69.8%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-09-24

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.