Molecule card · MolClass #25769
85271846
85271846: 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
- 85271846Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25769
- InChIKey
- FQXXSQDCDRQNQE-WRGHYRGKSA-N
- Canonical SMILES
- COc1ccc2CC3C4=CC=C(OC)C5Oc1c2C45(CCN3(C))
- Standard InChI
- InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1
- Stored Murcko scaffold
- O1c2cccc3c2C45C(=CC=CC14)C(NCC5)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.642
- 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 · 85271846