Molecule card · MolClass #27973
865214
865214: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 865214Antifungal Pump Inhibitors · compound_name865214Mitochondrial Fusion · compound_name
- MolClass ID
- 27973
- InChIKey
- YOYACJRHNNFLOG-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)N(c1ccccc1)C(Nc2nncs2)C3(C)(C)
- Standard InChI
- InChI=1S/C14H17N5OS/c1-14(2)11(16-12-17-15-9-21-12)19(13(20)18(14)3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,16,17)
- Stored Murcko scaffold
- n1nc(sc1)NC2N([CH][N]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.158
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 865214
Mitochondrial Fusion
Dataset #19 · 865214