Molecule card · MolClass #31839
864402
864402: 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
- 864402Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31839
- InChIKey
- MDXIJBWZPIMJKL-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)N(CC(O)COc1ccccc1)C(=O)c2c3(nc(n2(C))Br)
- Standard InChI
- InChI=1S/C16H17BrN4O4/c1-19-12-13(18-15(19)17)20(2)16(24)21(14(12)23)8-10(22)9-25-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]c2[CH]N([CH][N]c12)CCCOc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.71
- 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 · 864402