Structure of molecule 28291

Molecule card · MolClass #28291

17412189

17412189: 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
17412189Antifungal Pump Inhibitors · compound_name
17412189Mitochondrial Fusion · compound_name
MolClass ID
28291
InChIKey
GCXVVAXZOUZPFA-UHFFFAOYSA-N
Canonical SMILES
Cc1nc(nn1C24(CC3CC(C2)CC(C3)(C4)Br))[N+](=O)[O-]
Standard InChI
InChI=1S/C13H17BrN4O2/c1-8-15-11(18(19)20)16-17(8)13-5-9-2-10(6-13)4-12(14,3-9)7-13/h9-10H,2-7H2,1H3
Stored Murcko scaffold
n1cnn(c1)C23CC4CC(CC(C4)C2)C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
73.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.204 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.524
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 · 17412189

  • Mitochondrial Fusion

    Dataset #19 · 17412189