Molecule card · MolClass #33864
7965936
7965936: 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
- 7965936Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33864
- InChIKey
- YLNAAFSWYCZZKP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)NC(=O)c2cc3ccccn3(n2)
- Standard InChI
- InChI=1S/C16H20N4O3/c1-2-23-16(22)19-9-6-12(7-10-19)17-15(21)14-11-13-5-3-4-8-20(13)18-14/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1c([CH]NC2CC[N]CC2)cc3ccccn13
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.682
- 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 · 7965936