Molecule card · MolClass #48239
14729344
14729344: 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
- 14729344Mitochondrial Fusion · compound_name
- MolClass ID
- 48239
- InChIKey
- YNEZYSHETMQTLY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(CSc1nnnn1(C))N(C)C(=O)NC3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H20N6O3S/c1-4-26-15(24)13-12(10-27-17-19-20-21-23(17)3)22(2)16(25)18-14(13)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3,(H,18,25)
- Stored Murcko scaffold
- n1n[nH]c(n1)SCC=2[N][CH]NC(C2)c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.103
- 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 · 14729344