Molecule card · MolClass #32256
4249483
4249483: 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
- 4249483Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32256
- InChIKey
- WEASWRDFMRNHED-UHFFFAOYSA-N
- Canonical SMILES
- CC2OC(NCCc1ccccc1)C(O)C(O)C2(O)
- Standard InChI
- InChI=1S/C14H21NO4/c1-9-11(16)12(17)13(18)14(19-9)15-8-7-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3
- Stored Murcko scaffold
- O1CCCCC1NCCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.197
- 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 · 4249483