Molecule card · MolClass #34861
22408599
22408599: 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
- 22408599Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34861
- InChIKey
- PUYQLOANGFEUEN-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(=O)CSc2nnc1ccccn12)C4=C(N)N(Cc3ccccc3)C(=O)NC4(=O)
- Standard InChI
- InChI=1S/C21H21N7O3S/c1-2-26(16(29)13-32-21-25-24-15-10-6-7-11-27(15)21)17-18(22)28(20(31)23-19(17)30)12-14-8-4-3-5-9-14/h3-11H,2,12-13,22H2,1H3,(H,23,30,31)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH][N]C=3[CH]N[CH]N(C3)Cc4ccccc4
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.
- 22409000#36566
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 22408599