Molecule card · MolClass #31797
7965708
7965708: 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
- 7965708Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31797
- InChIKey
- COIURHSPZZRMIF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCc1ccccc1)C2CCN(CC2)c4nnc(n3cccc3)s4
- Standard InChI
- InChI=1S/C21H25N5OS/c27-19(22-12-6-9-17-7-2-1-3-8-17)18-10-15-26(16-11-18)21-24-23-20(28-21)25-13-4-5-14-25/h1-5,7-8,13-14,18H,6,9-12,15-16H2,(H,22,27)
- Stored Murcko scaffold
- n1nc(sc1-n2cccc2)N3CCC([CH]NCCCc4ccccc4)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.601
- 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 · 7965708