Molecule card · MolClass #34796
22415342
22415342: 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
- 22415342Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34796
- InChIKey
- IWLNRLFOKJOQST-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(=N)NOC(=O)Oc2ccccc2
- Standard InChI
- InChI=1S/C16H16N2O5/c1-20-13-9-8-11(10-14(13)21-2)15(17)18-23-16(19)22-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,17,18)
- Stored Murcko scaffold
- O([CH]Oc1ccccc1)N[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.527
- 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 · 22415342