Molecule card · MolClass #25637
26732566
26732566: 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
- 26732566Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25637
- InChIKey
- RLZIADDATOMNNY-UHFFFAOYSA-N
- Canonical SMILES
- COC34(C(COC(N)=O)C=1C(=O)C(=N)C(C)=C(O)C=1N4(CC2C3(N2(C))))
- Standard InChI
- InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14,17,21H,4-5H2,1-3H3,(H2,18,23)
- Stored Murcko scaffold
- c1ccc2c(c1)N3CC4NC4C3C2
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.
- 50-07-7#8920
- 103176321#25428
- 26732551#25608
- COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12#155718
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.759
- 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 · 26732566