Molecule card · MolClass #31083
22401310
22401310: 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
- 22401310Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31083
- InChIKey
- GMYRRQBQVOVUBG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N4C(=O)c5c3CCc2ccccc2c3sc5(NC4=S)
- Standard InChI
- InChI=1S/C21H16N2OS2/c1-12-6-9-14(10-7-12)23-20(24)17-16-11-8-13-4-2-3-5-15(13)18(16)26-19(17)22-21(23)25/h2-7,9-10H,8,11H2,1H3,(H,22,25)
- Stored Murcko scaffold
- s1c2N[CH]N([CH]c2c3c1-c4ccccc4CC3)c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.303
- 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 · 22401310