Molecule card · MolClass #26530
24821583
24821583: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821583Antifungal Pump Inhibitors · compound_name24821583Mitochondrial Fusion · compound_name
- MolClass ID
- 26530
- InChIKey
- ZBHPLZHLBZHZAS-YFHOEESVSA-N
- Canonical SMILES
- O=C(O)CN2C(=O)CSC2(=Nn1cnnc1)
- Standard InChI
- InChI=1S/C7H7N5O3S/c13-5-2-16-7(12(5)1-6(14)15)10-11-3-8-9-4-11/h3-4H,1-2H2,(H,14,15)/b10-7-
- Stored Murcko scaffold
- n1ncn(N=C2[N][CH]CS2)c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.09
- 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 · 24821583
Mitochondrial Fusion
Dataset #19 · 24821583