Molecule card · MolClass #29645
863922
863922: 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
- 863922Antifungal Pump Inhibitors · compound_name863922Mitochondrial Fusion · compound_name
- MolClass ID
- 29645
- InChIKey
- ZRZBLUDIIPVOCK-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c1cn(cc1N(C)C2(=O))c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C16H15N3O4/c1-17-12-9-19(8-11(12)15(20)18(2)16(17)21)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7-9H,5-6H2,1-2H3
- Stored Murcko scaffold
- n1cnc2cn(cc2c1)-c3ccc4OCCOc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.186
- 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 · 863922
Mitochondrial Fusion
Dataset #19 · 863922