Molecule card · MolClass #31867
856454
856454: 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
- 856454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31867
- InChIKey
- XKMLBTUHJWBHIF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(O)cc4OC(C)=C(c1cnn(c1)c2ccccc2)C(=O)c34
- Standard InChI
- InChI=1S/C20H16N2O3/c1-12-8-16(23)9-17-18(12)20(24)19(13(2)25-17)14-10-21-22(11-14)15-6-4-3-5-7-15/h3-11,23H,1-2H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)C3=COc4ccccc4[CH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.863
- 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 · 856454