Molecule card · MolClass #33593
47198253
47198253: 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
- 47198253Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33593
- InChIKey
- UUQJMPPVOGGWIY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2nc(NC1CCCCC1)nc(n2)Cl
- Standard InChI
- InChI=1S/C12H18ClN5/c1-2-8-14-11-16-10(13)17-12(18-11)15-9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H2,14,15,16,17,18)
- Stored Murcko scaffold
- n1cnc(nc1)NC2CCCCC2
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.
- 14725785#51853
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.801
- 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 · 47198253