Molecule card · MolClass #26277
26730100
26730100: 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
- 26730100Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26277
- InChIKey
- OOGYFYHGVBXWLB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)C(=O)OC4(O)(C5C2C=CC(C2)C5(C(=O)N34))
- Standard InChI
- InChI=1S/C17H15NO4/c1-8-2-5-12-11(6-8)16(20)22-17(21)14-10-4-3-9(7-10)13(14)15(19)18(12)17/h2-6,9-10,13-14,21H,7H2,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2N3[CH]C4C5C=CC(C5)C4C13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.126
- 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 · 26730100