Molecule card · MolClass #39018
3711768
3711768: 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
- 3711768Mitochondrial Fusion · compound_name
- MolClass ID
- 39018
- InChIKey
- XUHLWIJSEKWVPN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)c4c(csc4(N=C1SCC2=CC(=O)N3C=CSC3(=N2)))C5CC5
- Standard InChI
- InChI=1S/C19H16N4O2S3/c1-2-5-23-17(25)15-13(11-3-4-11)10-27-16(15)21-19(23)28-9-12-8-14(24)22-6-7-26-18(22)20-12/h2,6-8,10-11H,1,3-5,9H2
- Stored Murcko scaffold
- n1cc2c(nc1SCC=3N=C4SC=CN4[CH]C3)scc2C5CC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.317
- 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 · 3711768