Molecule card · MolClass #33210
24783032
24783032: 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
- 24783032Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33210
- InChIKey
- QFDISVWIKYHPHN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4nc(O)c2cc(C(=O)N(C)c1ccccc1(C))sc2c4(c3)
- Standard InChI
- InChI=1S/C21H18N2O2S/c1-12-8-9-16-14(10-12)19-15(20(24)22-16)11-18(26-19)21(25)23(3)17-7-5-4-6-13(17)2/h4-11H,1-3H3,(H,22,24)
- Stored Murcko scaffold
- [N]([CH]c1sc2c(cnc3ccccc32)c1)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.623
- 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 · 24783032