Molecule card · MolClass #32186
3715136
3715136: 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
- 3715136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32186
- InChIKey
- MEDFRFUXTSQKED-NTEUORMPSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C=Nc2cc(C)on2
- Standard InChI
- InChI=1S/C13H19N3O3/c1-3-18-13(17)11-4-6-16(7-5-11)9-14-12-8-10(2)19-15-12/h8-9,11H,3-7H2,1-2H3/b14-9+
- Stored Murcko scaffold
- n1occc1N=CN2CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.02
- 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 · 3715136