Molecule card · MolClass #8998

2958-05-6

2958-05-6: 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: 8998
InChIKey: XNTYYYINMGRBQW-ZEZONBOOSA-N
Canonical SMILES: CC(CCC(O)=O)C2CCC3C4CCC1CC(=O)CCC1(C)C4(CC(=O)C23(C))
Standard InChI: InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C2C[CH]C4CCCC43

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.74; 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.

Ames Categorization
Dataset #6 · 2958-05-6