Molecule card · MolClass #26785
56315002
56315002: 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
- 56315002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26785
- InChIKey
- RUUMAIWNOWNIQF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(C)NC(=O)NC=2(COC(=O)c1ncc(c(c1Cl)Cl)Cl)
- Standard InChI
- InChI=1S/C15H14Cl3N3O5/c1-3-25-13(22)9-6(2)20-15(24)21-8(9)5-26-14(23)12-11(18)10(17)7(16)4-19-12/h4,6H,3,5H2,1-2H3,(H2,20,21,24)
- Stored Murcko scaffold
- n1ccccc1[CH]OCC2=CCN[CH]N2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.648 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.305
- 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 · 56315002