Molecule card · MolClass #39082
3716567
3716567: 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
- 3716567Mitochondrial Fusion · compound_name
- MolClass ID
- 39082
- InChIKey
- IMYAUPGHULTHRI-UHFFFAOYSA-N
- Canonical SMILES
- CCn4c(CSc2nnc1ccccn12)nc3cc(ccc34)C(=O)O
- Standard InChI
- InChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24)
- Stored Murcko scaffold
- n1nc2ccccn2c1SCc3nc4ccccc4[nH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.619
- 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 · 3716567