Molecule card · MolClass #27626
22404752
22404752: 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
- 22404752Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27626
- InChIKey
- QTVFSZVITMEZBT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)sc3cc(c1cccc(c1)[N+](=O)[O-])c(c[n+]23)c4cccc(c4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H16N3O4S/c1-13-14(2)29-21-11-19(15-5-3-7-17(9-15)23(25)26)20(12-22(13)21)16-6-4-8-18(10-16)24(27)28/h3-12H,1-2H3/q+1
- Stored Murcko scaffold
- s1cc[n+]2cc(-c3ccccc3)c(cc12)-c4ccccc4
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
- 0
- 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
- 118.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.745
- 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 · 22404752