Molecule card · MolClass #48673
22406384
22406384: 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
- 22406384Mitochondrial Fusion · compound_name
- MolClass ID
- 48673
- InChIKey
- CCFWMLBIZUVFHI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(=NN1c2ccccc2)C(=O)Nc4nc3ccccc3s4
- Standard InChI
- InChI=1S/C18H14N4O2S/c23-16-11-10-14(21-22(16)12-6-2-1-3-7-12)17(24)20-18-19-13-8-4-5-9-15(13)25-18/h1-9H,10-11H2,(H,19,20,24)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]C3=NN([CH]CC3)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.308
- 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 · 22406384