Structure of molecule 32984

Molecule card · MolClass #32984

24816053

24816053: 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
24816053Antifungal Pump Inhibitors · compound_name
24816053Mitochondrial Fusion · compound_name
MolClass ID
32984
InChIKey
FRVZFKKNLYOJBF-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)n1nc(cc1(N))OC(=O)c2cc(ccc2Cl)Br
Standard InChI
InChI=1S/C11H9BrClN3O4S/c1-21(18,19)16-9(14)5-10(15-16)20-11(17)7-4-6(12)2-3-8(7)13/h2-5H,14H2,1H3
Stored Murcko scaffold
n1[nH]ccc1O[CH]c2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
112.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.63 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.971
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 · 24816053

  • Mitochondrial Fusion

    Dataset #19 · 24816053