Molecule card · MolClass #48800
3717945
3717945: 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
- 3717945Mitochondrial Fusion · compound_name
- MolClass ID
- 48800
- InChIKey
- YVULLEPDERZZNO-UHFFFAOYSA-N
- Canonical SMILES
- CCn3c(nc2c3(C(=O)NC(=O)N2(Cc1ccccc1)))c4ccsc4
- Standard InChI
- InChI=1S/C18H16N4O2S/c1-2-21-14-16(19-15(21)13-8-9-25-11-13)22(18(24)20-17(14)23)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,20,23,24)
- Stored Murcko scaffold
- n1c([nH]c2[CH]N[CH]N(c12)Cc3ccccc3)-c4cscc4
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
- 95.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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 · 3717945