Molecule card · MolClass #30833
24836001
24836001: 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
- 24836001Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30833
- InChIKey
- VCBSCHVKIUGERP-NJNXFGOHSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c1cccc(c1)C(=O)N=C3N=C4C=CC(=CN4(Cc2ccccc23))Cl
- Standard InChI
- InChI=1S/C22H19ClN4O3S/c1-26(2)31(29,30)18-8-5-7-15(12-18)22(28)25-21-19-9-4-3-6-16(19)13-27-14-17(23)10-11-20(27)24-21/h3-12,14H,13H2,1-2H3/b25-21+
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2N=C3C=CC=CN3Cc4ccccc24
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.931 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.896
- 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 · 24836001