Molecule card · MolClass #42930
24832727
24832727: 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
- 24832727Mitochondrial Fusion · compound_name
- MolClass ID
- 42930
- InChIKey
- WLHDMWKSRSGJAG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cn1)NC(=O)C=2CCC(=O)N(N=2)C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C15H18N4O5S/c1-24-13-4-2-10(8-16-13)17-15(21)12-3-5-14(20)19(18-12)11-6-7-25(22,23)9-11/h2,4,8,11H,3,5-7,9H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]C2=NN([CH]CC2)C3CSCC3
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.
- 24836115#31263
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- 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
- 126.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.159
- 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 · 24832727