Molecule card · MolClass #41104
24834430
24834430: 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
- 24834430Mitochondrial Fusion · compound_name
- MolClass ID
- 41104
- InChIKey
- XOQQJUCZBKVFCR-UHFFFAOYSA-N
- Canonical SMILES
- O=S3(=O)(N=C(NCCc1ccccn1)c2ccccc23)
- Standard InChI
- InChI=1S/C14H13N3O2S/c18-20(19)13-7-2-1-6-12(13)14(17-20)16-10-8-11-5-3-4-9-15-11/h1-7,9H,8,10H2,(H,16,17)
- Stored Murcko scaffold
- n1sc2ccccc2c1NCCc3ncccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.793
- 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 · 24834430