Molecule card · MolClass #38813
3714997
3714997: 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
- 3714997Mitochondrial Fusion · compound_name
- MolClass ID
- 38813
- InChIKey
- VBPBUUPBUUIGCZ-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CC2=NC(=CC(=O)N2(C=1))CSc5nnc(Cc3cccs3)n5(C4CCCCC4)
- Standard InChI
- InChI=1S/C23H25N5OS2/c1-16-9-10-20-24-17(12-22(29)27(20)14-16)15-31-23-26-25-21(13-19-8-5-11-30-19)28(23)18-6-3-2-4-7-18/h5,8-12,14,18H,2-4,6-7,13,15H2,1H3
- Stored Murcko scaffold
- n1nc(n(c1SCC=2N=C3C=CC=CN3[CH]C2)C4CCCCC4)Cc5sccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.611 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.273
- 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 · 3714997