Structure of molecule 29555

Molecule card · MolClass #29555

24830276

24830276: 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
24830276Antifungal Pump Inhibitors · compound_name
24830276Mitochondrial Fusion · compound_name
MolClass ID
29555
InChIKey
JIVLOKWROXTAQK-UHFFFAOYSA-N
Canonical SMILES
CCn2c(C)nc1c(C)[n+](ccc12)CC(=O)c3ccc(cc3)Br
Standard InChI
InChI=1S/C18H19BrN3O/c1-4-22-13(3)20-18-12(2)21(10-9-16(18)22)11-17(23)14-5-7-15(19)8-6-14/h5-10H,4,11H2,1-3H3/q+1
Stored Murcko scaffold
n1c[nH]c2cc[n+](cc12)C[CH]c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
373.267 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.962
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 · 24830276

  • Mitochondrial Fusion

    Dataset #19 · 24830276