Molecule card · MolClass #24672
3365-3668
3365-3668: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3365-3668Compound aggregation · compound_name
- MolClass ID
- 24672
- InChIKey
- JOFPCFCXVBWLKW-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)C1CCc3c(C1)sc(NC(=O)C2CCCCC2(C(=O)O))c3(C(=O)OC)
- Standard InChI
- InChI=1S/C23H33NO5S/c1-5-23(2,3)13-10-11-16-17(12-13)30-20(18(16)22(28)29-4)24-19(25)14-8-6-7-9-15(14)21(26)27/h13-15H,5-12H2,1-4H3,(H,24,25)(H,26,27)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]C3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.579 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.107
- 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.
Compound aggregation
Dataset #16 · 3365-3668