Molecule card · MolClass #43512
3717440
3717440: 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
- 3717440Mitochondrial Fusion · compound_name
- MolClass ID
- 43512
- InChIKey
- CSCVJKNBFXUIAZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)CN2C=C(C=C(C2(=O))Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C12H9ClF3N3O3/c1-6-2-9(18-22-6)17-10(20)5-19-4-7(12(14,15)16)3-8(13)11(19)21/h2-4H,5H2,1H3,(H,17,18,20)
- Stored Murcko scaffold
- n1occc1N[CH]CN2C=CC=C[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.667 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.507
- 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 · 3717440