Molecule card · MolClass #28091
846088
846088: 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
- 846088Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28091
- InChIKey
- ZLOBUZVJAIJJIH-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=1CN(CNC=1N(C)C2(=O))CC3CCCO3
- Standard InChI
- InChI=1S/C13H20N4O3/c1-15-11-10(12(18)16(2)13(15)19)7-17(8-14-11)6-9-4-3-5-20-9/h9,14H,3-8H2,1-2H3
- Stored Murcko scaffold
- n1cnc2NCN(Cc2c1)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.467
- 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 · 846088