Molecule card · MolClass #27289
861684
861684: 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
- 861684Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27289
- InChIKey
- ALGILQSGJJOLTN-UHFFFAOYSA-O
- Canonical SMILES
- C[N+]1(CCCCC1)CCNC(=O)C=NO
- Standard InChI
- InChI=1S/C10H19N3O2/c1-13(6-3-2-4-7-13)8-5-11-10(14)9-12-15/h9H,2-8H2,1H3,(H-,11,14,15)/p+1
- Stored Murcko scaffold
- C1CC[NH2+]CC1
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.
- ZINC05591958#23462
- 24809848#25701
- 24811046#31510
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.048
- 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 · 861684