Molecule card · MolClass #31627
26728301
26728301: 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
- 26728301Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31627
- InChIKey
- CHQZRMQJHWTVIQ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)c2ccccc2n3cccc3
- Standard InChI
- InChI=1S/C15H18N2/c1-4-10-16(11-5-1)14-8-2-3-9-15(14)17-12-6-7-13-17/h2-3,6-9,12-13H,1,4-5,10-11H2
- Stored Murcko scaffold
- c1ccc(c(c1)-n2cccc2)N3CCCCC3
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
- 1
- 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
- 8.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.882
- 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 · 26728301