Molecule card · MolClass #28633
3711548
3711548: 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
- 3711548Antifungal Pump Inhibitors · compound_name3711548Mitochondrial Fusion · compound_name
- MolClass ID
- 28633
- InChIKey
- PDZGHAIQPMKFEQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1occc1c2nnc(n2(C))SCC3=CC(=O)N4C=C(C=CC4(=N3))Br
- Standard InChI
- InChI=1S/C17H14BrN5O2S/c1-10-13(5-6-25-10)16-20-21-17(22(16)2)26-9-12-7-15(24)23-8-11(18)3-4-14(23)19-12/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1SCC=2N=C3C=CC=CN3[CH]C2)-c4cocc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.984
- 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 · 3711548
Mitochondrial Fusion
Dataset #19 · 3711548