Molecule card · MolClass #35170
17412243
17412243: 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
- 17412243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35170
- InChIKey
- RKUWVLUBXZGDJZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)Nc2nc4nonc4(nc2N3CCCCC3)
- Standard InChI
- InChI=1S/C17H20N6O3/c1-24-11-6-7-13(25-2)12(10-11)18-16-17(23-8-4-3-5-9-23)20-15-14(19-16)21-26-22-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19,21)
- Stored Murcko scaffold
- n1onc2nc(c(nc12)Nc3ccccc3)N4CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.037
- 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 · 17412243