Molecule card · MolClass #28730

4262324

4262324: 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: 4262324Antifungal Pump Inhibitors · compound_name
4262324Mitochondrial Fusion · compound_name
MolClass ID: 28730
InChIKey: OVOXVZUSFCTVLM-UHFFFAOYSA-N
Canonical SMILES: C=CCOc2c(cc(CNn1nnnc1(N))cc2Br)OCC
Standard InChI: InChI=1S/C13H17BrN6O2/c1-3-5-22-12-10(14)6-9(7-11(12)21-4-2)8-16-20-13(15)17-18-19-20/h3,6-7,16H,1,4-5,8H2,2H3,(H2,15,17,19)
Stored Murcko scaffold: n1ncn(n1)NCc2ccccc2

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.

14722212#37872
14728333#37971
14726750#38845
24805576#38904
851535#45514
4257263#45627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.317; 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 · 4262324
Mitochondrial Fusion
Dataset #19 · 4262324