Molecule card · MolClass #35499
846948
846948: 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
- 846948Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35499
- InChIKey
- BWDZIHJWKQVMSC-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)c2ccccc2c3ccccc3(C(=O)O)
- Standard InChI
- InChI=1S/C19H20N2O3/c1-20-10-12-21(13-11-20)18(22)16-8-4-2-6-14(16)15-7-3-5-9-17(15)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccccc2[CH]N3CCNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.767
- 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 · 846948