Molecule card · MolClass #40753
24800134
24800134: 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
- 24800134Mitochondrial Fusion · compound_name
- MolClass ID
- 40753
- InChIKey
- JCQOIIQDPIJLDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)NCCN2(Cc1ccc(F)cc1))NCCCn3cccn3
- Standard InChI
- InChI=1S/C19H24FN5O2/c20-16-5-3-15(4-6-16)14-24-12-9-22-19(27)17(24)13-18(26)21-7-1-10-25-11-2-8-23-25/h2-6,8,11,17H,1,7,9-10,12-14H2,(H,21,26)(H,22,27)
- Stored Murcko scaffold
- n1cccn1CCCN[CH]CC2[CH]NCCN2Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.074
- 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 · 24800134