Molecule card · MolClass #48712
17387945
17387945: 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
- 17387945Mitochondrial Fusion · compound_name
- MolClass ID
- 48712
- InChIKey
- ROUCOUNDVJYRQV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c3N=C(C)N(Cc1ccc(cc1)Cl)C(=O)c3(c(C)s2)
- Standard InChI
- InChI=1S/C18H17ClN2O3S/c1-4-24-18(23)16-15-14(10(2)25-16)17(22)21(11(3)20-15)9-12-5-7-13(19)8-6-12/h5-8H,4,9H2,1-3H3
- Stored Murcko scaffold
- N1=CN([CH]c2cscc12)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.859 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.081
- 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 · 17387945