Molecule card · MolClass #32747
26662712
26662712: 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
- 26662712Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32747
- InChIKey
- DFAJGWBDCFUYPP-ICFOKQHNSA-N
- Canonical SMILES
- C=CCC2(C#N)(C(N=C(C)C(=C(O)OCC)C2(c1ccccc1))=S)
- Standard InChI
- InChI=1S/C19H20N2O2S/c1-4-11-19(12-20)16(14-9-7-6-8-10-14)15(17(22)23-5-2)13(3)21-18(19)24/h4,6-10,16,22H,1,5,11H2,2-3H3/b17-15-
- Stored Murcko scaffold
- N1=C[CH]C(c2ccccc2)C[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.059
- 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 · 26662712