Molecule card · MolClass #5927

NOCAS_M267

NOCAS_M267: 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: 5927
InChIKey: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
Canonical SMILES: C=CCC=2C(=O)CC(OC(=O)C1C(C=C(C)C)C1(C)(C))C=2(C)
Standard InChI: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
Stored Murcko scaffold: O([CH]C1CC1)C2C=C[CH]C2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.714; 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_M267
Ames Categorization
Dataset #6 · 584-79-2