Molecule card · MolClass #32425
852662
852662: 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
- 852662Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32425
- InChIKey
- UNANGBKZUTYJOF-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(N1CCN(CC1)c3nnnn3(c2ccccc2))n5ncnc5(n4)
- Standard InChI
- InChI=1S/C17H18N10/c1-13-11-15(27-16(20-13)18-12-19-27)24-7-9-25(10-8-24)17-21-22-23-26(17)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)N3CCN(c4ccnc5ncnn54)CC3
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
- 8
- 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
- 93.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.231
- 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 · 852662