Molecule card · MolClass #30288
26729650
26729650: 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
- 26729650Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30288
- InChIKey
- PSCSMJDUNQDMHD-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CCN4C(=NN(c1ccc(cc1)Cl)C4(C)(c3(cc2(OC))))C(C)=O
- Standard InChI
- InChI=1S/C21H22ClN3O3/c1-13(26)20-23-25(16-7-5-15(22)6-8-16)21(2)17-12-19(28-4)18(27-3)11-14(17)9-10-24(20)21/h5-8,11-12H,9-10H2,1-4H3
- Stored Murcko scaffold
- N1=CN2CCc3ccccc3C2N1c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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 · 26729650