Molecule card · MolClass #31364
49724664
49724664: 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
- 49724664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31364
- InChIKey
- YCZSNMXALFMDJC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(NC(=O)c1ccco1)nn3(c(C)c2Cl)
- Standard InChI
- InChI=1S/C12H10ClN5O2/c1-6-9(13)7(2)18-12(14-6)16-11(17-18)15-10(19)8-4-3-5-20-8/h3-5H,1-2H3,(H,15,17,19)
- Stored Murcko scaffold
- n1cccn2nc(nc12)N[CH]c3occc3
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
- 5
- 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
- 85.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.088
- 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 · 49724664