Molecule card · MolClass #28363
49671507
49671507: 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
- 49671507Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28363
- InChIKey
- XDVPRNCVGOQUIZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2c3CCCCc3(cc1C(=O)C=C(Oc12)C(=O)OCC)
- Standard InChI
- InChI=1S/C19H22O4/c1-3-7-14-13-9-6-5-8-12(13)10-15-16(20)11-17(23-18(14)15)19(21)22-4-2/h10-11H,3-9H2,1-2H3
- Stored Murcko scaffold
- O1C=C[CH]c2cc3c(cc12)CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.772
- 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 · 49671507