Molecule card · MolClass #32088
857005
857005: 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
- 857005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32088
- InChIKey
- PSVJMJZHURBTDI-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)c3ncnc2Oc4ccc(cc4(C=Nc23))Br
- Standard InChI
- InChI=1S/C16H15BrN4O/c17-12-4-5-13-11(8-12)9-18-14-15(19-10-20-16(14)22-13)21-6-2-1-3-7-21/h4-5,8-10H,1-3,6-7H2
- Stored Murcko scaffold
- n1cnc(c2N=Cc3ccccc3Oc12)N4CCCCC4
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.
- 858187#38216
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.989
- 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 · 857005