Molecule card · MolClass #32429
24822623
24822623: 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
- 24822623Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32429
- InChIKey
- PKFPLEVYHTVSMP-QURGRASLSA-N
- Canonical SMILES
- COCCN=C2N(Cc1cc3cc(C)c(C)cc3(nc1S2))Cc4cccs4
- Standard InChI
- InChI=1S/C21H23N3OS2/c1-14-9-16-11-17-12-24(13-18-5-4-8-26-18)21(22-6-7-25-3)27-20(17)23-19(16)10-15(14)2/h4-5,8-11H,6-7,12-13H2,1-3H3/b22-21+
- Stored Murcko scaffold
- n1c2S[CH]N(Cc3sccc3)Cc2cc4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.168
- 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 · 24822623