Molecule card · MolClass #33232
26670865
26670865: 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
- 26670865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33232
- InChIKey
- NMOZCKQFQXCMBL-GXTWGEPZSA-N
- Canonical SMILES
- COc1cccc(c1)N3C(=O)C4NN=C(C(=O)c2cnccn2)C4(C3(=O))
- Standard InChI
- InChI=1S/C17H13N5O4/c1-26-10-4-2-3-9(7-10)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-5-6-19-11/h2-8,12,14,21H,1H3/t12-,14+/m0/s1
- Stored Murcko scaffold
- n1ccnc(c1)[CH]C2=NNC3[CH]N([CH]C23)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.472
- 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 · 26670865