Molecule card · MolClass #26115
7972476
7972476: 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
- 7972476Antifungal Pump Inhibitors · compound_name7972476Mitochondrial Fusion · compound_name
- MolClass ID
- 26115
- InChIKey
- YRIBTSMAKJWVNU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=CN=C3N(C1(=N))c2ccccc2S3
- Standard InChI
- InChI=1S/C11H6N4S/c12-5-7-6-14-11-15(10(7)13)8-3-1-2-4-9(8)16-11/h1-4,6,13H
- Stored Murcko scaffold
- N=1C=C[CH]N2C1Sc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.771
- 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 · 7972476
Mitochondrial Fusion
Dataset #19 · 7972476