Molecule card · MolClass #33967
24791441
24791441: 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
- 24791441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33967
- InChIKey
- CZTCCHNUZFLRPD-QGOAFFKASA-N
- Canonical SMILES
- Cc3cc(C=C2C(=O)NN(c1ccccc1)C2(=O))c(C)n3c4ccccc4(O)
- Standard InChI
- InChI=1S/C22H19N3O3/c1-14-12-16(15(2)24(14)19-10-6-7-11-20(19)26)13-18-21(27)23-25(22(18)28)17-8-4-3-5-9-17/h3-13,26H,1-2H3,(H,23,27)/b18-13+
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(C=C3[CH]NN([CH]3)c4ccccc4)c2
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.
- 17505566#46689
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.73
- 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 · 24791441