Molecule card · MolClass #5380

NOCAS_M86

NOCAS_M86: 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: 5380
InChIKey: CXBMCYHAMVGWJQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CC3C(C(=O)OCN1C(=O)C=2CCCCC=2(C1(=O)))C3(C)(C)
Standard InChI: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
Stored Murcko scaffold: O([CH]C1CC1)Cn2cc3c(c2)CCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.197; 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_M86
Ames Categorization
Dataset #6 · 7696-12-0