Molecule card · MolClass #26899
24819393
24819393: 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
- 24819393Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26899
- InChIKey
- YRVGZUDDKGVJNY-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Oc1ccc2C(C)=C3CC(C)OC3(OC(C)=O)(Oc2(c1))
- Standard InChI
- InChI=1S/C18H20O6/c1-5-17(20)21-13-6-7-14-11(3)15-8-10(2)22-18(15,23-12(4)19)24-16(14)9-13/h6-7,9-10H,5,8H2,1-4H3
- Stored Murcko scaffold
- O1c2ccccc2C=C3CCOC13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.493
- 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 · 24819393