Molecule card · MolClass #33010
85200963
85200963: 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
- 85200963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33010
- InChIKey
- BTJJFSXRNXPBDO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2cccc3C(=O)C(=O)Nc23
- Standard InChI
- InChI=1S/C16H13NO4/c1-20-12-7-6-9(8-13(12)21-2)10-4-3-5-11-14(10)17-16(19)15(11)18/h3-8H,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc3cc[nH]c32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.516
- 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 · 85200963