Molecule card · MolClass #31140
4265877
4265877: 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
- 4265877Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31140
- InChIKey
- MKNAPMDEIUWDEB-UHFFFAOYSA-N
- Canonical SMILES
- CCc5nnc4n5(nc(c2cc(nc1ccccc12)c3ccccc3)s4)
- Standard InChI
- InChI=1S/C20H15N5S/c1-2-18-22-23-20-25(18)24-19(26-20)15-12-17(13-8-4-3-5-9-13)21-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3cc(nc4ccccc43)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.736
- 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 · 4265877