Molecule card · MolClass #39701
4244977
4244977: 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
- 4244977Mitochondrial Fusion · compound_name
- MolClass ID
- 39701
- InChIKey
- BOIVBEJYMGYDQS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc4n(n1)c(O)c(C(c2ccccc2)N3CCC(O)CC3)s4
- Standard InChI
- InChI=1S/C17H20N4O2S/c1-11-18-17-21(19-11)16(23)15(24-17)14(12-5-3-2-4-6-12)20-9-7-13(22)8-10-20/h2-6,13-14,22-23H,7-10H2,1H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3ccccc3)N4CCCCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.884
- 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 · 4244977