Molecule card · MolClass #31085
49648796
49648796: 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
- 49648796Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31085
- InChIKey
- FOVVLARPCLEDCJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3C(=O)c1cc(ccc1Sc3(cc2(C)))C#CC4(O)(CCCCC4)
- Standard InChI
- InChI=1S/C23H22O2S/c1-15-12-18-21(13-16(15)2)26-20-7-6-17(14-19(20)22(18)24)8-11-23(25)9-4-3-5-10-23/h6-7,12-14,25H,3-5,9-10H2,1-2H3
- Stored Murcko scaffold
- C(#CC1CCCCC1)c2ccc3Sc4ccccc4[CH]c3c2
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
- 2
- 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
- 62.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.053
- 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 · 49648796