Molecule card · MolClass #31832
47195286
47195286: 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
- 47195286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31832
- InChIKey
- SDRMXXPTIFDXFD-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(NNc2nnc(c1ccccc1)c(n2)c3ccccc3)=S
- Standard InChI
- InChI=1S/C18H18N6S/c1-2-19-18(25)24-23-17-20-15(13-9-5-3-6-10-13)16(21-22-17)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,19,24,25)(H,20,22,23)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(nc1)-c3ccccc3
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.
- 49671920#29992
- 49671962#31938
- NNc1nnc(c2ccccc2)c(n1)c1ccccc1#152213
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.259
- 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 · 47195286