Molecule card · MolClass #46336
24799496
24799496: 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
- 24799496Mitochondrial Fusion · compound_name
- MolClass ID
- 46336
- InChIKey
- PTDHVCAMJXFRPV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c(C)c3(CN2CCN(CCc1ccccc1)C(CCO)C2))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C26H33FN4O/c1-20-26(21(2)31(28-20)24-10-8-23(27)9-11-24)19-29-15-16-30(25(18-29)13-17-32)14-12-22-6-4-3-5-7-22/h3-11,25,32H,12-19H2,1-2H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)CN3CCN(CCc4ccccc4)CC3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.644
- 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 · 24799496