Molecule card · MolClass #50353
17516354
17516354: 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
- 17516354Mitochondrial Fusion · compound_name
- MolClass ID
- 50353
- InChIKey
- KEJYCNAYHHATKZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1nc2ccccc2(o1))Nc3nc(cs3)c4ccccc4
- Standard InChI
- InChI=1S/C18H13N3O2S2/c22-16(11-25-18-20-13-8-4-5-9-15(13)23-18)21-17-19-14(10-24-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21,22)
- Stored Murcko scaffold
- n1c(oc2ccccc12)SC[CH]Nc3nc(cs3)-c4ccccc4
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
- 4
- 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
- 121.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.268
- 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 · 17516354