Molecule card · MolClass #40866
17401935
17401935: 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
- 17401935Mitochondrial Fusion · compound_name
- MolClass ID
- 40866
- InChIKey
- VGLDMXKYORGLEN-GQCTYLIASA-N
- Canonical SMILES
- O=C2NC(NC2(=Cc1cccc(c1(O))[N+](=O)[O-]))=S
- Standard InChI
- InChI=1S/C10H7N3O4S/c14-8-5(2-1-3-7(8)13(16)17)4-6-9(15)12-10(18)11-6/h1-4,14H,(H2,11,12,15,18)/b6-4+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]N[CH]N2
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.
- 1943731#17907
- 1936162#18171
- 17408582#39056
- 24787083#42631
- Clc1cccc(C=C2NC(=S)NC2=O)c1Cl#153547
- COc1cc(ccc1O)C=C1NC(=O)NC1=O#154362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.743
- 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 · 17401935