Molecule card · MolClass #42974
851615
851615: 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
- 851615Mitochondrial Fusion · compound_name
- MolClass ID
- 42974
- InChIKey
- PNZJTJPJINFANY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)CSc4nnc3c(C)cc2ccccc2n34
- Standard InChI
- InChI=1S/C17H15N5O2S/c1-10-7-12-5-3-4-6-13(12)22-16(10)19-20-17(22)25-9-15(23)18-14-8-11(2)24-21-14/h3-8H,9H2,1-2H3,(H,18,21,23)
- 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.
- 844185#45034
- 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
- 353.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.864
- 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 · 851615