Molecule card · MolClass #33843
3717642
3717642: 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
- 3717642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33843
- InChIKey
- SGHSEHOWYLRAPR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)n1c2ccccc2)c4nnc3CCCCCn34
- Standard InChI
- InChI=1S/C19H22N4/c1-14-13-17(15(2)23(14)16-9-5-3-6-10-16)19-21-20-18-11-7-4-8-12-22(18)19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
- Stored Murcko scaffold
- n1nc2n(c1-c3ccn(c3)-c4ccccc4)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.069
- 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 · 3717642