Molecule card · MolClass #33141
47204735
47204735: 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
- 47204735Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33141
- InChIKey
- RRDKDCGSWDFJLK-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc3c(O)nc1ccccc1c3(NCCN2CCCC2)
- Standard InChI
- InChI=1S/C16H19N3O2/c20-11-13-15(17-7-10-19-8-3-4-9-19)12-5-1-2-6-14(12)18-16(13)21/h1-2,5-6,11H,3-4,7-10H2,(H2,17,18,21)
- Stored Murcko scaffold
- n1ccc(NCCN2CCCC2)c3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.006
- 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 · 47204735