Molecule card · MolClass #46897
7970850
7970850: 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
- 7970850Mitochondrial Fusion · compound_name
- MolClass ID
- 46897
- InChIKey
- GFAKVNDGQNMHNC-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNC(=O)C2=CN=C1N(C(C)=CS1)C2(=O))cc3(OC)
- Standard InChI
- InChI=1S/C18H19N3O4S/c1-11-10-26-18-20-9-13(17(23)21(11)18)16(22)19-7-6-12-4-5-14(24-2)15(8-12)25-3/h4-5,8-10H,6-7H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- N=1C=C([CH]NCCc2ccccc2)[CH]N3C=CSC13
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.
- 14736051#43775
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.313
- 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 · 7970850