Molecule card · MolClass #46931
24816907
24816907: 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
- 24816907Mitochondrial Fusion · compound_name
- MolClass ID
- 46931
- InChIKey
- BJGCGXPXLXSBLO-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)C(C(C)NC(=O)Oc2ccccc2)c3cccs3
- Standard InChI
- InChI=1S/C20H27N3O2S/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-26-18)16(2)21-20(24)25-17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- O([CH]NCC(c1sccc1)N2CCNCC2)c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.701
- 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 · 24816907