Molecule card · MolClass #15580

2060311

2060311: 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: 15580
InChIKey: KGXLWYQCBAUILI-NBHKXLOCSA-N
Canonical SMILES: CC(CCC(=O)O)C2CCC3C4CCC1CC(=O)CCC1(C)C4(C=CC23(C))
Standard InChI: InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-16,18-21H,4-10,12,14H2,1-3H3,(H,26,27)/t15?,16-,18?,19-,20?,21?,23+,24-/m1/s1
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C2C=CC4CCCC43

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.

CC(CCC(O)=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C#156380

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.136; 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 · 2060311