Molecule card · MolClass #26393
24840333
24840333: 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
- 24840333Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26393
- InChIKey
- QQTKVXCQLZIJPP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)c(C=O)c2Oc3c(OC(=O)c12)c(CO)c(O)c4C(=O)OC(O)c34
- Standard InChI
- InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2Oc3c1ccc4[CH]OCc43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.238
- 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 · 24840333