Molecule card · MolClass #25491
849395
849395: 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
- 849395Antifungal Pump Inhibitors · compound_name849395Mitochondrial Fusion · compound_name
- MolClass ID
- 25491
- InChIKey
- PBAFDZIDMOFPGN-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC2(O)(C(CCc1nonc12)N3(O))
- Standard InChI
- InChI=1S/C9H13N3O3/c1-5-4-9(13)7(12(5)14)3-2-6-8(9)11-15-10-6/h5,7,13-14H,2-4H2,1H3
- Stored Murcko scaffold
- n1onc2c1CCC3NCCC23
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.
- 856895#35544
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.393
- 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 · 849395
Mitochondrial Fusion
Dataset #19 · 849395