Molecule card · MolClass #28894
843827
843827: 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
- 843827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28894
- InChIKey
- JMGUNBRJOCQPKP-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CC=C2C(C1)C(C(C#N)=C(N)C2(C#N)(C#N))c3ccc(Cl)s3
- Standard InChI
- InChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3
- Stored Murcko scaffold
- s1cccc1C2C=CCC3=CCNCC32
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
- 5
- 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
- 128.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.16
- 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 · 843827