Molecule card · MolClass #25686
26660058
26660058: 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
- 26660058Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25686
- InChIKey
- MAQYEVIWTIHJKN-UHFFFAOYSA-O
- Canonical SMILES
- CCOC2=CC=CC(=[N+]C1CCCCC1)c3c(C)n(C)c(C)c23
- Standard InChI
- InChI=1S/C20H28N2O/c1-5-23-18-13-9-12-17(21-16-10-7-6-8-11-16)19-14(2)22(4)15(3)20(18)19/h9,12-13,16H,5-8,10-11H2,1-4H3/p+1
- Stored Murcko scaffold
- C=1C=CC(=[NH+]C2CCCCC2)c3c[nH]cc3C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.719
- 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 · 26660058