Molecule card · MolClass #4707

NOCAS_M100

NOCAS_M100: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4707
InChIKey: GHJUEIFJFIGMDD-UHFFFAOYSA-N
Canonical SMILES: C#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccc(C)c(C)c3
Standard InChI: InChI=1S/C24H27NO2/c1-4-24(20-11-7-5-8-12-20,21-16-15-18(2)19(3)17-21)27-23(26)25-22-13-9-6-10-14-22/h1,5,7-8,11-12,15-17,22H,6,9-10,13-14H2,2-3H3,(H,25,26)
Stored Murcko scaffold: O([CH]NC1CCCCC1)C(c2ccccc2)c3ccccc3

Registry normalization: MIGRATED_RAW. 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.

10087-89-5#3059
20930-10-3#5179

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.393; CDK 2.12 · 2026-08-19

Saved model predictions

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

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · NOCAS_M100
Ames Categorization
Dataset #6 · 20921-50-0