Molecule card · MolClass #25963
24814832
24814832: 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
- 24814832Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25963
- InChIKey
- VADMSKYWFQXCTI-CXUHLZMHSA-N
- Canonical SMILES
- NC(NN=C2CC(C1COC2(O1))n4nnnc4(c3ccccc3))=S
- Standard InChI
- InChI=1S/C14H15N7O2S/c15-14(24)18-16-9-6-10(11-7-22-13(9)23-11)21-12(17-19-20-21)8-4-2-1-3-5-8/h1-5,10-11,13H,6-7H2,(H3,15,18,24)/b16-9+
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)C3C[CH]C4OCC3O4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.771
- 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 · 24814832