Structure of molecule 30995

Molecule card · MolClass #30995

17513873

17513873: 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
17513873Antifungal Pump Inhibitors · compound_name
17513873Mitochondrial Fusion · compound_name
MolClass ID
30995
InChIKey
ZKYIZYXZIIAICY-UHFFFAOYSA-N
Canonical SMILES
CCc1cc[n+](cc1)c3nc4ccccc4(nc3([N-]S(=O)(=O)c2ccc(Br)s2))
Standard InChI
InChI=1S/C19H15BrN4O2S2/c1-2-13-9-11-24(12-10-13)19-18(21-14-5-3-4-6-15(14)22-19)23-28(25,26)17-8-7-16(20)27-17/h3-12H,2H2,1H3
Stored Murcko scaffold
n1c([N-]Sc2sccc2)c(nc3ccccc13)-[n+]4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
100.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
475.384 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.795
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 · 17513873

  • Mitochondrial Fusion

    Dataset #19 · 17513873