Molecule card · MolClass #31010
14725286
14725286: 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
- 14725286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31010
- InChIKey
- Not recorded
- Canonical SMILES
- O=C3c5ccccc5(N=C(CSc2[nH]cnc1ncnc12)N3c4cccc(c4)C(F)(F)F)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2-c1nc[nH]c2SCC3=Nc4ccccc4[CH]N3c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · 14725286