Molecule card · MolClass #15942

2060166

2060166: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 15942
InChIKey: LAVOESILOACOFW-PEZBUJJGSA-N
Canonical SMILES: C=C2CCC1C(CC1(C)(C))C(=C)CCC2(=NO)
Standard InChI: InChI=1S/C15H23NO/c1-10-6-8-14(16-17)11(2)5-7-13-12(10)9-15(13,3)4/h12-13,17H,1-2,5-9H2,3-4H3/b16-14-
Stored Murcko scaffold: [CH]1[CH]CCC2CCC2[CH]CC1

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.

C=C1CCC2C(CC2(C)C)C(=C)CCC1=NO#155669

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 233.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.359; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2060166