Molecule card · MolClass #33597
49649371
49649371: 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
- 49649371Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33597
- InChIKey
- BNYRMLVLRQBVLY-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc3ncnc2c3(nc1CCCCn12)
- Standard InChI
- InChI=1S/C12H17N5O/c1-18-7-5-13-11-10-12(15-8-14-11)17-6-3-2-4-9(17)16-10/h8H,2-7H2,1H3,(H,13,14,15)
- Stored Murcko scaffold
- n1cnc2c(nc3n2CCCC3)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.319
- 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 · 49649371