Molecule card · MolClass #31069
4242873
4242873: 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
- 4242873Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31069
- InChIKey
- PTTZWMAPUPTDKB-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(nc(n1)n2nnc(C(=O)OCC)c2(C))N3CCCCC3
- Standard InChI
- InChI=1S/C16H24N8O2/c1-4-17-14-18-15(23-9-7-6-8-10-23)20-16(19-14)24-11(3)12(21-22-24)13(25)26-5-2/h4-10H2,1-3H3,(H,17,18,19,20)
- Stored Murcko scaffold
- n1nn(cc1)-c2ncnc(n2)N3CCCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.457
- 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 · 4242873