Molecule card · MolClass #46458
24781730
24781730: 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
- 24781730Mitochondrial Fusion · compound_name
- MolClass ID
- 46458
- InChIKey
- UQVZOVQKTBSCPZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCn1ccnc1)C(=O)CC3C(=O)NCCN3(Cc2ccccc2C(F)(F)F)
- Standard InChI
- InChI=1S/C20H24F3N5O2/c1-26(10-11-27-8-6-24-14-27)18(29)12-17-19(30)25-7-9-28(17)13-15-4-2-3-5-16(15)20(21,22)23/h2-6,8,14,17H,7,9-13H2,1H3,(H,25,30)
- Stored Murcko scaffold
- n1ccn(c1)CC[N][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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.291
- 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 · 24781730