Molecule card · MolClass #38042
3713810
3713810: 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
- 3713810Mitochondrial Fusion · compound_name
- MolClass ID
- 38042
- InChIKey
- QWNWPEYTWPYOGT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C4=NN=C3N(N=C(SCC(=O)N2CCCc1ccccc12)S3)C4(=O)
- Standard InChI
- InChI=1S/C19H21N5O2S2/c1-19(2,3)15-16(26)24-17(21-20-15)28-18(22-24)27-11-14(25)23-10-6-8-12-7-4-5-9-13(12)23/h4-5,7,9H,6,8,10-11H2,1-3H3
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SC[CH]N3c4ccccc4CCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.265
- 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 · 3713810