Molecule card · MolClass #31977
4246802
4246802: 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
- 4246802Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31977
- InChIKey
- IWPIEYRDDHWEBM-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c(cc2oc1ccccc1c23)C(=O)NCC4CCCO4
- Standard InChI
- InChI=1S/C17H18N2O3/c1-19-13(17(20)18-10-11-5-4-8-21-11)9-15-16(19)12-6-2-3-7-14(12)22-15/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,18,20)
- Stored Murcko scaffold
- o1c2ccccc2c3[nH]c([CH]NCC4OCCC4)cc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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 · 4246802