Molecule card · MolClass #32060
26661126
26661126: 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
- 26661126Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32060
- InChIKey
- LPQKAXFFRAGYLV-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)N=NC2=c1ccccc1=C3Nc4ccccc4(N=C23)
- Standard InChI
- InChI=1S/C16H11N5O/c17-16(22)21-20-14-10-6-2-1-5-9(10)13-15(14)19-12-8-4-3-7-11(12)18-13/h1-8,18H,(H2,17,22)
- Stored Murcko scaffold
- N=1c2ccccc2NC=3C1C=c4ccccc43
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.469
- 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 · 26661126