Molecule card · MolClass #48407
24801318
24801318: 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
- 24801318Mitochondrial Fusion · compound_name
- MolClass ID
- 48407
- InChIKey
- ACPLMNUIXAQIPP-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CC(C)(C)N=C(CSc1ccccc1(C(=O)O))c3(cc2(OC))
- Standard InChI
- InChI=1S/C21H23NO4S/c1-21(2)11-13-9-17(25-3)18(26-4)10-15(13)16(22-21)12-27-19-8-6-5-7-14(19)20(23)24/h5-10H,11-12H2,1-4H3,(H,23,24)
- Stored Murcko scaffold
- N1=C(c2ccccc2CC1)CSc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.727
- 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 · 24801318