Molecule card · MolClass #28867
3711201
3711201: 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
- 3711201Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28867
- InChIKey
- SSMHTWAOMRASFS-YBEGLDIGSA-N
- Canonical SMILES
- CC3=Nc1ncnn1C(c2ccccc2)C3(=NO)
- Standard InChI
- InChI=1S/C12H11N5O/c1-8-10(16-18)11(9-5-3-2-4-6-9)17-12(15-8)13-7-14-17/h2-7,11,18H,1H3/b16-10-
- Stored Murcko scaffold
- n1cnn2c1N=C[CH]C2c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.196
- 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 · 3711201