Molecule card · MolClass #32370
26728370
26728370: 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
- 26728370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32370
- InChIKey
- PPTRSIGIWWCUQL-XFXZXTDPSA-N
- Canonical SMILES
- O=C2NNC(=NC2(=Cc1ccco1))c3ccccc3
- Standard InChI
- InChI=1S/C14H11N3O2/c18-14-12(9-11-7-4-8-19-11)15-13(16-17-14)10-5-2-1-3-6-10/h1-9H,(H,15,16)(H,17,18)/b12-9-
- Stored Murcko scaffold
- N=1C([CH]NNC1c2ccccc2)=Cc3occc3
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
- 4
- 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
- 66.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.581
- 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 · 26728370