Structure of molecule 33411

Molecule card · MolClass #33411

16952480

16952480: 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
16952480Antifungal Pump Inhibitors · compound_name
16952480Mitochondrial Fusion · compound_name
MolClass ID
33411
InChIKey
ODDMZPMOXQBUAF-UHFFFAOYSA-N
Canonical SMILES
CCc4cc3C(=O)NC2=C(C(=O)c1cccc(c1)[N+](=O)[O-])c5ccccc5(CN2c3s4)
Standard InChI
InChI=1S/C23H17N3O4S/c1-2-16-11-18-22(28)24-21-19(20(27)13-7-5-8-15(10-13)26(29)30)17-9-4-3-6-14(17)12-25(21)23(18)31-16/h3-11H,2,12H2,1H3,(H,24,28)
Stored Murcko scaffold
s1ccc2[CH]NC3=C([CH]c4ccccc4)c5ccccc5CN3c12

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
4
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
120.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
431.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.187
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 16952480

  • Mitochondrial Fusion

    Dataset #19 · 16952480