Molecule card · MolClass #50355
17515068
17515068: 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
- 17515068Mitochondrial Fusion · compound_name
- MolClass ID
- 50355
- InChIKey
- MNROIKIQIXVNMC-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc3c(nc(NNC(=O)C1COc2ccccc2(O1))s3)c4(C)
- Standard InChI
- InChI=1S/C18H17N3O3S/c1-10-7-8-15-16(11(10)2)19-18(25-15)21-20-17(22)14-9-23-12-5-3-4-6-13(12)24-14/h3-8,14H,9H2,1-2H3,(H,19,21)(H,20,22)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NN[CH]C3Oc4ccccc4OC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.163
- 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 · 17515068