Molecule card · MolClass #32442
17508827
17508827: 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
- 17508827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32442
- InChIKey
- GTNCRFAMGHPLJD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)N4N=C2CC(C)(C)OCC2C4(c3ccccc3)
- Standard InChI
- InChI=1S/C22H24N2O3/c1-22(2)13-19-18(14-27-22)20(15-7-5-4-6-8-15)24(23-19)21(25)16-9-11-17(26-3)12-10-16/h4-12,18,20H,13-14H2,1-3H3
- Stored Murcko scaffold
- N1=C2CCOCC2C(c3ccccc3)N1[CH]c4ccccc4
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
- 51.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.88
- 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 · 17508827