Molecule card · MolClass #26231
85149083
85149083: 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
- 85149083Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26231
- InChIKey
- YLWAQARRNQVEHD-UQVYVYFOSA-N
- Canonical SMILES
- COC1C=CC23(c4cc5OCOc5(cc4(COC3(O)(CN(C)C2(C1)))))
- Standard InChI
- InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17?,18-/m1/s1
- Stored Murcko scaffold
- O1c2cc3c(cc2OC1)C45C=CCCC5NCC4OC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.932
- 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 · 85149083