Molecule card · MolClass #40727
851453
851453: 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
- 851453Mitochondrial Fusion · compound_name
- MolClass ID
- 40727
- InChIKey
- ZCWWZMMVFXIMRC-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nc(cc3(C(=O)Nc2nc1CC(C)(C)CC(=O)c1s2))C(C)(C)C
- Standard InChI
- InChI=1S/C18H24N4O2S/c1-17(2,3)13-7-11(22(6)21-13)15(24)20-16-19-10-8-18(4,5)9-12(23)14(10)25-16/h7H,8-9H2,1-6H3,(H,19,20,24)
- Stored Murcko scaffold
- n1ccc([CH]Nc2nc3c(s2)[CH]CCC3)[nH]1
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
- 5
- 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
- 105.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.032
- 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 · 851453