Molecule card · MolClass #31281
7974578
7974578: 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
- 7974578Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31281
- InChIKey
- RUQHUOXKNMHQEF-UHFFFAOYSA-N
- Canonical SMILES
- C2CCN(Cc1cccc(c1)Cl)C(C2)c3cccnc3
- Standard InChI
- InChI=1S/C17H19ClN2/c18-16-7-3-5-14(11-16)13-20-10-2-1-8-17(20)15-6-4-9-19-12-15/h3-7,9,11-12,17H,1-2,8,10,13H2
- Stored Murcko scaffold
- n1cccc(c1)C2N(Cc3ccccc3)CCCC2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.82
- 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 · 7974578