Molecule card · MolClass #30564
858288
858288: 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
- 858288Antifungal Pump Inhibitors · compound_name858288Mitochondrial Fusion · compound_name
- MolClass ID
- 30564
- InChIKey
- JFSVMQBWCVYVBE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCC(=O)N2(CNc1ccccn1)
- Standard InChI
- InChI=1S/C10H11N3O2/c14-9-4-5-10(15)13(9)7-12-8-3-1-2-6-11-8/h1-3,6H,4-5,7H2,(H,11,12)
- Stored Murcko scaffold
- n1ccccc1NCN2[CH]CC[CH]2
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.
- Cc1cccc(NCN2C(=O)CCC2=O)n1#154390
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.243
- 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 · 858288
Mitochondrial Fusion
Dataset #19 · 858288