Molecule card · MolClass #49346
24810985
24810985: 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
- 24810985Mitochondrial Fusion · compound_name
- MolClass ID
- 49346
- InChIKey
- JFTBDTNRFABXAC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)c6ncc(C(=O)N3CCN(CC3)c4cccc(c4)Cl)c5ccccc56
- Standard InChI
- InChI=1S/C31H32ClN5O2/c1-39-29-12-5-4-11-28(29)35-15-17-36(18-16-35)30-26-10-3-2-9-25(26)27(22-33-30)31(38)37-19-13-34(14-20-37)24-8-6-7-23(32)21-24/h2-12,21-22H,13-20H2,1H3
- Stored Murcko scaffold
- n1cc([CH]N2CCN(c3ccccc3)CC2)c4ccccc4c1N5CCN(c6ccccc6)CC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 542.072 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.039
- 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 · 24810985