Molecule card · MolClass #31032
49723244
49723244: 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
- 49723244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31032
- InChIKey
- NAGHLZPRCQGGKY-UHFFFAOYSA-N
- Canonical SMILES
- O=C4OC(=NN4(C1CCN(CC1)C(=O)C2(CC2)c3ccccc3))c5ccccc5
- Standard InChI
- InChI=1S/C23H23N3O3/c27-21(23(13-14-23)18-9-5-2-6-10-18)25-15-11-19(12-16-25)26-22(28)29-20(24-26)17-7-3-1-4-8-17/h1-10,19H,11-16H2
- Stored Murcko scaffold
- N1=C(O[CH]N1C2CCN([CH]C3(c4ccccc4)CC3)CC2)c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.509
- 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 · 49723244