Molecule card · MolClass #49684
24787531
24787531: 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
- 24787531Mitochondrial Fusion · compound_name
- MolClass ID
- 49684
- InChIKey
- VDZSXFFCUIEPCS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Oc2ccc(cc2)NC(NCc3ccco3)=S
- Standard InChI
- InChI=1S/C18H16N2O2S/c23-18(19-13-17-7-4-12-21-17)20-14-8-10-16(11-9-14)22-15-5-2-1-3-6-15/h1-12H,13H2,(H2,19,20,23)
- Stored Murcko scaffold
- o1cccc1CN[CH]Nc2ccc(Oc3ccccc3)cc2
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.
- S 05784#81250
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.579
- 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 · 24787531