Molecule card · MolClass #45911
17411400
17411400: 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
- 17411400Mitochondrial Fusion · compound_name
- MolClass ID
- 45911
- InChIKey
- DVVSWCJQIZPQLE-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)c3cc2c1ccccc1n(C)c2s3
- Standard InChI
- InChI=1S/C15H16N2OS/c1-3-8-16-14(18)13-9-11-10-6-4-5-7-12(10)17(2)15(11)19-13/h4-7,9H,3,8H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- s1ccc2c1[nH]c3ccccc32
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
- 2
- 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
- 62.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.993
- 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 · 17411400