Molecule card · MolClass #34748
26664270
26664270: 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
- 26664270Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34748
- InChIKey
- KJIXCLVBIUJCHU-SAPNQHFASA-N
- Canonical SMILES
- CCN(CC)c4ccc(C=Cc2cc(c1ccccc1)c3ccccc3(n2))cc4
- Standard InChI
- InChI=1S/C27H26N2/c1-3-29(4-2)24-18-15-21(16-19-24)14-17-23-20-26(22-10-6-5-7-11-22)25-12-8-9-13-27(25)28-23/h5-20H,3-4H2,1-2H3/b17-14+
- Stored Murcko scaffold
- n1c(C=Cc2ccccc2)cc(-c3ccccc3)c4ccccc14
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.421
- 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 · 26664270