Molecule card · MolClass #32018
4265181
4265181: 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
- 4265181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32018
- InChIKey
- PDFNQFKOWIQHLD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN2CCC3(CC2)(Nc4ccccc4(CO3))
- Standard InChI
- InChI=1S/C19H22N2O/c1-2-6-16(7-3-1)14-21-12-10-19(11-13-21)20-18-9-5-4-8-17(18)15-22-19/h1-9,20H,10-15H2
- Stored Murcko scaffold
- O1Cc2ccccc2NC13CCN(Cc4ccccc4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.403
- 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 · 4265181