Structure of molecule 28044

Molecule card · MolClass #28044

17511450

17511450: 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
17511450Antifungal Pump Inhibitors · compound_name
17511450Mitochondrial Fusion · compound_name
MolClass ID
28044
InChIKey
TXETVFLRKCMROY-UHFFFAOYSA-N
Canonical SMILES
O=C(C[n+]3nc(CNc1ccc(cc1)Cl)n2CCCCCc23)c4ccc(cc4)Br
Standard InChI
InChI=1S/C22H23BrClN4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1
Stored Murcko scaffold
n1c(n2c([n+]1C[CH]c3ccccc3)CCCCC2)CNc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
50.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
474.802 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.404
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 · 17511450

  • Mitochondrial Fusion

    Dataset #19 · 17511450