Molecule card · MolClass #52343
861901
861901: 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
- 861901Mitochondrial Fusion · compound_name
- MolClass ID
- 52343
- InChIKey
- VSDXFEUNBNLSPF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc(c1cnccn1)n3(Cc2ccco2))c4ccccc4
- Standard InChI
- InChI=1S/C19H15N5O2S/c25-17(14-5-2-1-3-6-14)13-27-19-23-22-18(16-11-20-8-9-21-16)24(19)12-15-7-4-10-26-15/h1-11H,12-13H2
- Stored Murcko scaffold
- n1nc(-c2nccnc2)n(c1SC[CH]c3ccccc3)Cc4occc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.422 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 · 861901