Molecule card · MolClass #33401
7976982
7976982: 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
- 7976982Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33401
- InChIKey
- AAUGCZOLWOMGOC-HIXSDJFHSA-N
- Canonical SMILES
- CCSCCOC(O)=C4C(C)=NC=1CCCC(=O)C=1C4(C2=COc3ccccc3(C2(=O)))
- Standard InChI
- InChI=1S/C24H25NO5S/c1-3-31-12-11-29-24(28)20-14(2)25-17-8-6-9-18(26)22(17)21(20)16-13-30-19-10-5-4-7-15(19)23(16)27/h4-5,7,10,13,21,28H,3,6,8-9,11-12H2,1-2H3/b24-20+
- Stored Murcko scaffold
- N1=C[CH]C(C2=COc3ccccc3[CH]2)C=4[CH]CCCC14
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.086
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 7976982