Molecule card · MolClass #30551
22402439
22402439: 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
- 22402439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30551
- InChIKey
- CCMRHGMLYXVEEF-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc(c1ccccc1)n(n2)c3ccccc3
- Standard InChI
- InChI=1S/C14H11N3O/c18-14-15-13(11-7-3-1-4-8-11)17(16-14)12-9-5-2-6-10-12/h1-10H,(H,16,18)
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.336
- 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 · 22402439