Molecule card · MolClass #150611

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c…: 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: 150611
InChIKey: GIPPBTXVFVQBJJ-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)CC5=CC=C(F)C=C5)CC6=CC=CC=7C=CC=CC76)C
Standard InChI: InChI=1S/C46H42FN3O6/c1-3-10-42(56-30(2)52)45-44(49(43(53)27-31-17-20-35(47)21-18-31)29-34-14-8-13-32-11-4-6-15-37(32)34)38-28-36(55-26-9-25-51)22-24-41(38)50(45)46(54)40-23-19-33-12-5-7-16-39(33)48-40/h3-8,11-24,28,42,44-45,51H,1,9-10,25-27,29H2,2H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]Cc5ccccc5)Cc6cccc7ccccc76)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.

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc4ccccc4n3)c3ccc(OCCCO)cc23)cc1#150567

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: 17; CDK 2.12 · 2026-09-24
Topological polar surface area: 109.27 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 751.842 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.079; 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: 55.8%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 62.2%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 50.5%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

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: 41.6%

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: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.