Molecule card · MolClass #29002
26728323
26728323: 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
- 26728323Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29002
- InChIKey
- AHZPLNVIFLTGLU-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2N=C(OC2(c1ccccc1Cl))c3cccnc3
- Standard InChI
- InChI=1S/C15H12ClN3O2/c1-10(20)19-15(12-6-2-3-7-13(12)16)21-14(18-19)11-5-4-8-17-9-11/h2-9,15H,1H3
- Stored Murcko scaffold
- N=1[N]C(OC1c2cnccc2)c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 26728323