Molecule card · MolClass #33409
860698
860698: 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
- 860698Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33409
- InChIKey
- ZXWPSQHMWUTNIF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C4=C(N)OC=2C=C(C)N(CCc1ccccc1)C(=O)C=2C4(c3cccnc3)
- Standard InChI
- InChI=1S/C24H23N3O4/c1-15-13-18-20(23(28)27(15)12-10-16-7-4-3-5-8-16)19(17-9-6-11-26-14-17)21(22(25)31-18)24(29)30-2/h3-9,11,13-14,19H,10,12,25H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=COC=3C=CN([CH]C32)CCc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 860698