Molecule card · MolClass #26678
24822591
24822591: 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
- 24822591Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26678
- InChIKey
- YABOJVQFOPQJJY-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(nc(n2(Cc1nnc(N)s1))Br)N(C)C3(=O)
- Standard InChI
- InChI=1S/C10H10BrN7O2S/c1-16-6-5(7(19)17(2)10(16)20)18(8(11)13-6)3-4-14-15-9(12)21-4/h3H2,1-2H3,(H2,12,15)
- Stored Murcko scaffold
- n1nc(sc1)Cn2cnc3ncncc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.832
- 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 · 24822591