Molecule card · MolClass #25958
56463008
56463008: 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
- 56463008Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25958
- InChIKey
- PCUIFSZMAIXEDE-YNODCEANSA-N
- Canonical SMILES
- CCOC(=O)c2ncn3c4ccc(cc4(C(=O)C1NCCC1c23))OC
- Standard InChI
- InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-11-6-7-19-14(11)17(22)12-8-10(24-2)4-5-13(12)21(16)9-20-15/h4-5,8-9,11,14,19H,3,6-7H2,1-2H3/t11-,14?/m1/s1
- Stored Murcko scaffold
- n1cc2n(c1)-c3ccccc3[CH]C4NCCC24
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.993
- 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 · 56463008