Molecule card · MolClass #28134
861612
861612: 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
- 861612Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28134
- InChIKey
- MHRYLMWIBKZLRT-UHFFFAOYSA-N
- Canonical SMILES
- CC=2CSc3nnc(C1CCCCC1)n3(N=2)
- Standard InChI
- InChI=1S/C11H16N4S/c1-8-7-16-11-13-12-10(15(11)14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3
- Stored Murcko scaffold
- n1nc(n2N=CCSc12)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.467
- 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 · 861612