Molecule card · MolClass #45052
24816121
24816121: 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
- 24816121Mitochondrial Fusion · compound_name
- MolClass ID
- 45052
- InChIKey
- VMPMUWDMXTUNEJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccs1)C(=O)NCC2OCCCN2S(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C16H19N3O5S3/c20-15(17-10-12-4-1-8-25-12)16(21)18-11-13-19(6-3-7-24-13)27(22,23)14-5-2-9-26-14/h1-2,4-5,8-9,13H,3,6-7,10-11H2,(H,17,20)(H,18,21)
- Stored Murcko scaffold
- O1CCCN(Sc2sccc2)C1CN[CH][CH]NCc3sccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 169.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.242
- 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 · 24816121