Molecule card · MolClass #45662
17410881
17410881: 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
- 17410881Mitochondrial Fusion · compound_name
- MolClass ID
- 45662
- InChIKey
- KIIPOIJIJIQCCN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NC3=NC(=O)N(C(=O)C2CC2)S3
- Standard InChI
- InChI=1S/C14H13N3O3S/c1-8-2-4-9(5-3-8)11(18)15-13-16-14(20)17(21-13)12(19)10-6-7-10/h2-5,10H,6-7H2,1H3,(H,15,16,18,20)
- Stored Murcko scaffold
- N=1[CH]N(SC1N[CH]c2ccccc2)[CH]C3CC3
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.
- 17410476#29525
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.607
- 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 · 17410881