Molecule card · MolClass #32898
49828898
49828898: 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
- 49828898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32898
- InChIKey
- BKKRVUNQEQDIOV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3C(=C(O)C(=O)N3(c2cc(C)on2))C(=O)c4ccc(C)o4
- Standard InChI
- InChI=1S/C21H18N2O6/c1-11-7-8-15(28-11)19(24)17-18(13-5-4-6-14(10-13)27-3)23(21(26)20(17)25)16-9-12(2)29-22-16/h4-10,18,25H,1-3H3
- Stored Murcko scaffold
- n1occc1N2[CH]C=C([CH]c3occc3)C2c4ccccc4
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
- 106.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.15
- 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 · 49828898