Molecule card · MolClass #32407
17505291
17505291: 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
- 17505291Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32407
- InChIKey
- GQTKDEAAWUJLJN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3(C)(C=C(Nc1ccc(O)cc1)C(=O)N3(c2ccc(O)cc2))
- Standard InChI
- InChI=1S/C20H20N2O5/c1-3-27-19(26)20(2)12-17(21-13-4-8-15(23)9-5-13)18(25)22(20)14-6-10-16(24)11-7-14/h4-12,21,23-24H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)NC=2[CH]N(c3ccccc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 17505291