Molecule card · MolClass #49097
24825387
24825387: 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
- 24825387Mitochondrial Fusion · compound_name
- MolClass ID
- 49097
- InChIKey
- LTOPUBIXIPBCDP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)CN(C)C(=O)CCC4=Nc2ccccc2N(c3ccc(cc3)OC)C4(=O)
- Standard InChI
- InChI=1S/C28H29N3O3/c1-4-20-9-11-21(12-10-20)19-30(2)27(32)18-17-25-28(33)31(22-13-15-23(34-3)16-14-22)26-8-6-5-7-24(26)29-25/h5-16H,4,17-19H2,1-3H3
- Stored Murcko scaffold
- [N]([CH]CCC1=Nc2ccccc2N([CH]1)c3ccccc3)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.102
- 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 · 24825387