Molecule card · MolClass #27344
3712336
3712336: 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
- 3712336Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27344
- InChIKey
- YCFKOMYNEAIDNN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nn4nnnc4(c2ccccc23)
- Standard InChI
- InChI=1S/C15H11N5/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15-16-18-19-20(15)17-14/h2-9H,1H3
- Stored Murcko scaffold
- n1nc2c3ccccc3c(nn2n1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.454
- 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 · 3712336