Molecule card · MolClass #36016
17401594
17401594: 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
- 17401594Mitochondrial Fusion · compound_name
- MolClass ID
- 36016
- InChIKey
- GCWBXEZDJQNRGP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c2NC(NC(=O)c2(c(C)s1))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H15ClN2O3S/c1-3-22-16(21)13-12-11(8(2)23-13)15(20)19-14(18-12)9-4-6-10(17)7-5-9/h4-7,14,18H,3H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- s1cc2[CH]NC(Nc2c1)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.538
- 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 · 17401594