Molecule card · MolClass #28851
24785697
24785697: 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
- 24785697Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28851
- InChIKey
- BXDRLDUWGRACHD-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c3ncccc3(nc2(C1=C(N)N(C)C(=S)S1))
- Standard InChI
- InChI=1S/C11H11N5S2/c1-15-8(12)7(18-11(15)17)10-14-6-4-3-5-13-9(6)16(10)2/h3-5H,12H2,1-2H3
- Stored Murcko scaffold
- n1csc(c1)-c2nc3cccnc3[nH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.721
- 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 · 24785697