Molecule card · MolClass #33074
4262095
4262095: 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
- 4262095Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33074
- InChIKey
- KBKCSNLMHHVGBM-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)OC3CCc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C17H14O4/c18-14-8-4-3-7-13(14)17(20)21-15-10-9-11-5-1-2-6-12(11)16(15)19/h1-8,15,18H,9-10H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2[CH]c3ccccc3CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.649
- 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 · 4262095