Molecule card · MolClass #26089
3715172
3715172: 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
- 3715172Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26089
- InChIKey
- NGLDKNMOAJMTOF-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC=1CCCC=1N(C2CCCCC2)C3(=O)
- Standard InChI
- InChI=1S/C13H18N2O2/c16-12-13(17)15(9-5-2-1-3-6-9)11-8-4-7-10(11)14-12/h9H,1-8H2,(H,14,16)
- Stored Murcko scaffold
- [CH]1[CH]N(C2=C(N1)CCC2)C3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.637
- 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 · 3715172