Molecule card · MolClass #41747
860296
860296: 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
- 860296Mitochondrial Fusion · compound_name
- MolClass ID
- 41747
- InChIKey
- ZWNCCUAYQRUTRQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CS1)c(nc4c2c3ncnc(O)c3s4)N5CCOCC5)
- Standard InChI
- InChI=1S/C18H20N4O2S2/c1-18(2)7-10-11(8-25-18)15(22-3-5-24-6-4-22)21-17-12(10)13-14(26-17)16(23)20-9-19-13/h9H,3-8H2,1-2H3,(H,19,20,23)
- Stored Murcko scaffold
- n1cnc2c(sc3nc(c4c(c32)CCSC4)N5CCOCC5)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.954
- 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 · 860296