Molecule card · MolClass #39241
17512575
17512575: 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
- 17512575Mitochondrial Fusion · compound_name
- MolClass ID
- 39241
- InChIKey
- FKLUHEBKHVILCL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(=O)c3cc4COC(C)(C)Cc4(nc3(NC2=S))
- Standard InChI
- InChI=1S/C19H19N3O2S/c1-11-4-6-13(7-5-11)22-17(23)14-8-12-10-24-19(2,3)9-15(12)20-16(14)21-18(22)25/h4-8H,9-10H2,1-3H3,(H,20,21,25)
- Stored Murcko scaffold
- n1c2N[CH]N([CH]c2cc3c1CCOC3)c4ccccc4
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.
- 17511918#27299
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.514
- 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 · 17512575