Molecule card · MolClass #24589
R305-0012
R305-0012: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- R305-0012Compound aggregation · compound_name4240974Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 24589
- InChIKey
- LVOASPZGXNAHJI-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)n2ccnc2
- Standard InChI
- InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.015
- 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.
Compound aggregation
Dataset #16 · R305-0012
Antifungal Pump Inhibitors
Dataset #18 · 4240974