Structure of molecule 28320

Molecule card · MolClass #28320

14731006

14731006: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14731006Antifungal Pump Inhibitors · compound_name
14731006Mitochondrial Fusion · compound_name
MolClass ID
28320
InChIKey
IKHDXSOWIPSNOT-UYOSMMAWSA-N
Canonical SMILES
N#Cc2c(CC=NOCc1ccccc1Br)snc2Sc3ncc(cc3Cl)C(F)(F)F
Standard InChI
InChI=1S/C19H11BrClF3N4OS2/c20-14-4-2-1-3-11(14)10-29-27-6-5-16-13(8-25)17(28-31-16)30-18-15(21)7-12(9-26-18)19(22,23)24/h1-4,6-7,9H,5,10H2/b27-6-
Stored Murcko scaffold
N(OCc1ccccc1)=CCc2snc(Sc3ncccc3)c2

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.

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
124.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
547.801 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.987
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 · 14731006

  • Mitochondrial Fusion

    Dataset #19 · 14731006