Molecule card · MolClass #49107
24826576
24826576: 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
- 24826576Mitochondrial Fusion · compound_name
- MolClass ID
- 49107
- InChIKey
- VJWQCUZTRSLQCV-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)P(=O)(Nc1ccc(C)cc1Br)c3ccc(cc3(NC(=O)c2ccco2))N(C)C
- Standard InChI
- InChI=1S/C24H30BrN4O3P/c1-6-29(7-2)33(31,27-20-12-10-17(3)15-19(20)25)23-13-11-18(28(4)5)16-21(23)26-24(30)22-9-8-14-32-22/h8-16H,6-7H2,1-5H3,(H,26,30)(H,27,31)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccccc2PNc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 533.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.32
- 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 · 24826576