Molecule card · MolClass #45034
844185
844185: 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
- 844185Mitochondrial Fusion · compound_name
- MolClass ID
- 45034
- InChIKey
- DBTCFOCNRVVZEI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c3c(c1)cc(C)c2nnc(n23)SCC(=O)Nc4cc(C)on4
- Standard InChI
- InChI=1S/C19H19N5O2S/c1-10-5-11(2)17-14(6-10)7-12(3)18-21-22-19(24(17)18)27-9-16(25)20-15-8-13(4)26-23-15/h5-8H,9H2,1-4H3,(H,20,23,25)
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]Nc4nocc4
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.
- 851615#42974
- 24809222#48137
- Cc1onc(NC(=O)CSc2nnc3C=C(C)c4ccccc4n23)c1#151369
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.527
- 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 · 844185