Molecule card · MolClass #48645
17386982
17386982: 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
- 17386982Mitochondrial Fusion · compound_name
- MolClass ID
- 48645
- InChIKey
- ZQVHNYQRPHHVCI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3C(=C(C)N=C2N3(C(N)=C(C#N)S2))C(=O)OC
- Standard InChI
- InChI=1S/C17H16N4O3S/c1-9-13(16(22)24-3)14(10-5-4-6-11(7-10)23-2)21-15(19)12(8-18)25-17(21)20-9/h4-7,14H,19H2,1-3H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.775
- 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 · 17386982