Molecule card · MolClass #49896
22413596
22413596: 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
- 22413596Mitochondrial Fusion · compound_name
- MolClass ID
- 49896
- InChIKey
- BSHKHRVPOOOAAF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2nc(nc(c12)N3CCC(O)(CC3)c4ccc(cc4)Cl)c5ccccc5
- Standard InChI
- InChI=1S/C26H24ClN3O/c1-18-6-5-9-22-23(18)25(29-24(28-22)19-7-3-2-4-8-19)30-16-14-26(31,15-17-30)20-10-12-21(27)13-11-20/h2-13,31H,14-17H2,1H3
- Stored Murcko scaffold
- n1c(nc(c2ccccc12)N3CCC(c4ccccc4)CC3)-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.526
- 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 · 22413596