Molecule card · MolClass #44761
22404396
22404396: 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
- 22404396Mitochondrial Fusion · compound_name
- MolClass ID
- 44761
- InChIKey
- VTXNAZPODCBDAF-UHFFFAOYSA-N
- Canonical SMILES
- CC5=C(NC(=O)c1nn2c(cc(nc2(c1Cl))c3ccccc3)C(F)(F)F)C(=O)N(c4ccccc4)N5(C)
- Standard InChI
- InChI=1S/C25H18ClF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-13H,1-2H3,(H,31,36)
- Stored Murcko scaffold
- n1c(ccn2nc([CH]NC3=CNN([CH]3)c4ccccc4)cc12)-c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.899 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.101
- 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 · 22404396