Molecule card · MolClass #48870
16953164
16953164: 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
- 16953164Mitochondrial Fusion · compound_name
- MolClass ID
- 48870
- InChIKey
- PBYVQMPIUAYQKL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(c1ccc(cc1)Cl)C(=O)OCC(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C24H26ClN3O4/c1-15(2)21(17-10-12-18(25)13-11-17)24(31)32-14-20(29)26-22-16(3)27(4)28(23(22)30)19-8-6-5-7-9-19/h5-13,15,21H,14H2,1-4H3,(H,26,29)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C[CH]NC2=CNN([CH]2)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.935 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.474
- 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 · 16953164