Molecule card · MolClass #40958
14734505
14734505: 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
- 14734505Mitochondrial Fusion · compound_name
- MolClass ID
- 40958
- InChIKey
- BQBPLVHLUDVKBR-PCLIKHOPSA-N
- Canonical SMILES
- CC=3C=CC4=NC(NCc1ccccc1)=C(C=NCc2ccccc2)C(=O)N4(C=3)
- Standard InChI
- InChI=1S/C24H22N4O/c1-18-12-13-22-27-23(26-15-20-10-6-3-7-11-20)21(24(29)28(22)17-18)16-25-14-19-8-4-2-5-9-19/h2-13,16-17,26H,14-15H2,1H3/b25-16+
- Stored Murcko scaffold
- N(=CC=1[CH]N2C=CC=CC2=NC1NCc3ccccc3)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.791
- 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 · 14734505