Molecule card · MolClass #33102
85200240
85200240: 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
- 85200240Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33102
- InChIKey
- WMTPYECTNMZQGY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)N1CCCCC1(C))c(n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H19N3O4/c1-10-6-7-12(14(15-10)17(19)20)21-9-13(18)16-8-4-3-5-11(16)2/h6-7,11H,3-5,8-9H2,1-2H3
- Stored Murcko scaffold
- n1cccc(OC[CH]N2CCCCC2)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.258
- 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 · 85200240