Molecule card · MolClass #48404
24800475
24800475: 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
- 24800475Mitochondrial Fusion · compound_name
- MolClass ID
- 48404
- InChIKey
- ANKNNVSMQYNMCS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2oc(nc2(CN(C)C(C)c1ccncn1))c3ccc4ccccc4(c3)
- Standard InChI
- InChI=1S/C22H22N4O/c1-15(20-10-11-23-14-24-20)26(3)13-21-16(2)27-22(25-21)19-9-8-17-6-4-5-7-18(17)12-19/h4-12,14-15H,13H2,1-3H3
- Stored Murcko scaffold
- n1cnc(cc1)CNCc2nc(oc2)-c3ccc4ccccc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.414
- 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.
Mitochondrial Fusion
Dataset #19 · 24800475