Molecule card · MolClass #46616
17385987
17385987: 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
- 17385987Mitochondrial Fusion · compound_name
- MolClass ID
- 46616
- InChIKey
- XXYQHNSHYOLBFT-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CSc1nnc(N)s1)C3=C(N)N(Cc2ccccc2)C(=O)NC3(=O)
- Standard InChI
- InChI=1S/C16H17N7O3S2/c1-22(10(24)8-27-16-21-20-14(18)28-16)11-12(17)23(15(26)19-13(11)25)7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H2,18,20)(H,19,25,26)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH][N]C=2[CH]N[CH]N(C2)Cc3ccccc3
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 201.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.801
- 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 · 17385987