Molecule card · MolClass #31705
26731544
26731544: 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
- 26731544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31705
- InChIKey
- LFDZJBGVJFAMNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(O)c4c(n1)OC=2c5ccccc5(OC(=O)C=2C4(c3ccccc3Cl))
- Standard InChI
- InChI=1S/C21H13ClN2O4/c1-10-23-19(25)17-15(11-6-2-4-8-13(11)22)16-18(28-20(17)24-10)12-7-3-5-9-14(12)27-21(16)26/h2-9,15H,1H3,(H,23,24,25)
- Stored Murcko scaffold
- n1cnc2OC=3c4ccccc4O[CH]C3C(c5ccccc5)c2c1
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
- 81.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.793 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.629
- 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 · 26731544