Molecule card · MolClass #27449
46501245
46501245: 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
- 46501245Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27449
- InChIKey
- QFUCSEIKNTUPPA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Oc2cc3oc(cc3(cc2(CC1(O))))c4cc(O)cc(O)c4)
- Standard InChI
- InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3
- Stored Murcko scaffold
- o1c2cc3OCCCc3cc2cc1-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.172
- 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 · 46501245