Molecule card · MolClass #28720
4249340
4249340: 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
- 4249340Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28720
- InChIKey
- XJGVNFIOLXTKKK-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C1CCCN1C(c2cccc(c2)Cl)N3c4ccccn4
- Standard InChI
- InChI=1S/C17H16ClN3O/c18-13-6-3-5-12(11-13)16-20-10-4-7-14(20)17(22)21(16)15-8-1-2-9-19-15/h1-3,5-6,8-9,11,14,16H,4,7,10H2
- Stored Murcko scaffold
- n1ccccc1N2[CH]C3N(CCC3)C2c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.39
- 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 · 4249340