Molecule card · MolClass #32552
85146552
85146552: 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
- 85146552Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32552
- InChIKey
- INYHMKFEIYIEMI-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2cc(ccn2)c3cc(O)c4ncccc4(c3)
- Standard InChI
- InChI=1S/C19H20N4O/c1-22-7-9-23(10-8-22)18-13-14(4-6-20-18)16-11-15-3-2-5-21-19(15)17(24)12-16/h2-6,11-13,24H,7-10H2,1H3
- Stored Murcko scaffold
- n1cccc2cc(ccc12)-c3ccnc(c3)N4CCNCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.107
- 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 · 85146552