Molecule card · MolClass #40029
24818101
24818101: 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
- 24818101Mitochondrial Fusion · compound_name
- MolClass ID
- 40029
- InChIKey
- HKXFDXRLJOPDDW-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1cccnc1N(CCNc2ncc(cc2Cl)C(F)(F)F)C3(=O)
- Standard InChI
- InChI=1S/C15H11ClF3N5O2/c16-9-6-8(15(17,18)19)7-22-11(9)20-4-5-24-12-10(2-1-3-21-12)23-13(25)14(24)26/h1-3,6-7H,4-5H2,(H,20,22)(H,23,25)
- Stored Murcko scaffold
- n1ccccc1NCCN2[CH][CH]Nc3cccnc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.53
- 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 · 24818101