Molecule card · MolClass #27110
862346
862346: 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
- 862346Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27110
- InChIKey
- RHAJJYRWAQSUOQ-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCc3nc1c(c(N)c(C#N)s1)c(c3(C2))c4cccs4
- Standard InChI
- InChI=1S/C16H14N4S2/c1-20-5-4-10-9(8-20)13(11-3-2-6-21-11)14-15(18)12(7-17)22-16(14)19-10/h2-3,6H,4-5,8,18H2,1H3
- Stored Murcko scaffold
- n1c2sccc2c(-c3sccc3)c4c1CCNC4
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
- 122.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.178
- 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 · 862346