Structure of molecule 26420

Molecule card · MolClass #26420

842247

842247: 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
842247Antifungal Pump Inhibitors · compound_name
842247Mitochondrial Fusion · compound_name
MolClass ID
26420
InChIKey
FVOTWTZAEDTKJR-UHFFFAOYSA-N
Canonical SMILES
O=C3Oc1cc(ccc1N3(CSC2=NCCS2))Br
Standard InChI
InChI=1S/C11H9BrN2O2S2/c12-7-1-2-8-9(5-7)16-11(15)14(8)6-18-10-13-3-4-17-10/h1-2,5H,3-4,6H2
Stored Murcko scaffold
N1=C(SCN2[CH]Oc3ccccc32)SCC1

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
92.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.237 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.448
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 · 842247

  • Mitochondrial Fusion

    Dataset #19 · 842247