Molecule card · MolClass #30582
865410
865410: 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
- 865410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30582
- InChIKey
- NMZBBVKWIGGGKY-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(CNc1nc2nc(C)cc(C)n2(n1))c3
- Standard InChI
- InChI=1S/C15H17N5O/c1-10-7-11(2)20-15(17-10)18-14(19-20)16-9-12-5-4-6-13(8-12)21-3/h4-8H,9H2,1-3H3,(H,16,19)
- Stored Murcko scaffold
- n1cccn2nc(nc12)NCc3ccccc3
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.
- 865366#52295
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.066
- 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 · 865410