Molecule card · MolClass #44882
24782320
24782320: 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
- 24782320Mitochondrial Fusion · compound_name
- MolClass ID
- 44882
- InChIKey
- BDEVBPUITMMABV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c(CN2CCCC(CNC(=O)c1ccc(F)cc1)C2)c(c3)n4cccn4
- Standard InChI
- InChI=1S/C25H29FN4O/c1-18-13-19(2)23(24(14-18)30-12-4-10-28-30)17-29-11-3-5-20(16-29)15-27-25(31)21-6-8-22(26)9-7-21/h4,6-10,12-14,20H,3,5,11,15-17H2,1-2H3,(H,27,31)
- Stored Murcko scaffold
- n1cccn1-c2ccccc2CN3CCCC(CN[CH]c4ccccc4)C3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.904
- 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 · 24782320