Molecule card · MolClass #25791
863912
863912: 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
- 863912Antifungal Pump Inhibitors · compound_name863912Mitochondrial Fusion · compound_name
- MolClass ID
- 25791
- InChIKey
- NSZLSZUYGCHLLY-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ncnc3C1CCN(CC1)c23
- Standard InChI
- InChI=1S/C9H11N3O/c13-9-8-7(10-5-11-9)6-1-3-12(8)4-2-6/h5-6H,1-4H2,(H,10,11,13)
- Stored Murcko scaffold
- n1cnc2c(c1)N3CCC2CC3
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.
No other molecules currently have this stored scaffold.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.691
- 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 · 863912
Mitochondrial Fusion
Dataset #19 · 863912