Molecule card · MolClass #27562
4252256
4252256: 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
- 4252256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27562
- InChIKey
- SJUHHZQYXMFGRA-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)C1Cc2nc(N)nc(C)c2(C1)
- Standard InChI
- InChI=1S/C11H15N3/c1-6(2)8-4-9-7(3)13-11(12)14-10(9)5-8/h8H,1,4-5H2,2-3H3,(H2,12,13,14)
- Stored Murcko scaffold
- n1cnc2c(c1)CCC2
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.
- 36274-29-0#3940
- 856474#44023
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
- 51.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.073
- 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 · 4252256