Molecule card · MolClass #30030
4256611
4256611: 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
- 4256611Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30030
- InChIKey
- OKGVGRYXFRKRAP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(Cc1ccccc1)nn3(c(C)c2Cl)
- Standard InChI
- InChI=1S/C14H13ClN4/c1-9-13(15)10(2)19-14(16-9)17-12(18-19)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.013
- 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 · 4256611