Molecule card · MolClass #28200
24830885
24830885: 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
- 24830885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28200
- InChIKey
- VTXLGLYUSHZADG-NTEUORMPSA-N
- Canonical SMILES
- CN(C)N=Cc1ccc(o1)Sc2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H13N3O3S/c1-15(2)14-9-10-7-8-13(19-10)20-12-6-4-3-5-11(12)16(17)18/h3-9H,1-2H3/b14-9+
- Stored Murcko scaffold
- o1cccc1Sc2ccccc2
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.
- 17513569#50453
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 97.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.977
- 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 · 24830885