Molecule card · MolClass #27199
856688
856688: 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
- 856688Antifungal Pump Inhibitors · compound_name856688Mitochondrial Fusion · compound_name
- MolClass ID
- 27199
- InChIKey
- WDFPTZALKBAFFG-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCN2N=CN(c1ccccc1)C2=S
- Standard InChI
- InChI=1S/C11H10N4S/c12-7-4-8-15-11(16)14(9-13-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.248
- 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 · 856688
Mitochondrial Fusion
Dataset #19 · 856688