Molecule card · MolClass #150622

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)c2ccc(C)cc2)c2cc(OCCCO)…: 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: 150622
InChIKey: KOXPCNTXAVMTRE-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C5=CC=C(C=C5)C)CC=6OC(=CC6)C=7C=CC=C(C7)C(F)(F)F)C
Standard InChI: InChI=1S/C47H42F3N3O7/c1-4-9-42(59-30(3)55)44-43(37-27-35(58-25-8-24-54)19-22-40(37)53(44)46(57)39-21-18-31-10-5-6-13-38(31)51-39)52(45(56)32-16-14-29(2)15-17-32)28-36-20-23-41(60-36)33-11-7-12-34(26-33)47(48,49)50/h4-7,10-23,26-27,42-44,54H,1,8-9,24-25,28H2,2-3H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]c5ccccc5)Cc6oc(cc6)-c7ccccc7)C3

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: 8; CDK 2.12 · 2026-09-24
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-24
Rotatable bonds: 18; CDK 2.12 · 2026-09-24
Topological polar surface area: 122.41 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 817.849 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.852; 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: 53.3%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

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: 34.3%

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: 62.8%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

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: 37.3%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.