Molecule card · MolClass #29194
26663457
26663457: 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
- 26663457Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29194
- InChIKey
- WCIIGSISOBLDMN-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(oc2(NCC1CCCO1))c4cccc3ccccc34
- Standard InChI
- InChI=1S/C19H17N3O2/c20-11-17-19(21-12-14-7-4-10-23-14)24-18(22-17)16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,14,21H,4,7,10,12H2
- Stored Murcko scaffold
- n1cc(oc1-c2cccc3ccccc32)NCC4OCCC4
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
- 4
- 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
- 71.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.609
- 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 · 26663457