Molecule card · MolClass #26073
26660219
26660219: 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
- 26660219Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26073
- InChIKey
- GQQDHADMSIWBFT-UHFFFAOYSA-O
- Canonical SMILES
- CC3(C)(C1CCC3(C)(C(C1)[N+]c2ccccc2))
- Standard InChI
- InChI=1S/C16H23N/c1-15(2)12-9-10-16(15,3)14(11-12)17-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)[NH2+]C2CC3CCC2C3
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
- 0
- 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
- 16.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.735
- 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 · 26660219