Structure of molecule 17406

Molecule card · MolClass #17406

1323604

1323604: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
17406
InChIKey
WZVWKTYHUXCZNY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)C(=O)NN3C(=O)c4ccccc4(NC3(c2cccc(C)c2)))Br
Standard InChI
InChI=1S/C23H18BrN3O3/c1-14-6-5-7-15(12-14)21-25-20-9-4-3-8-17(20)23(29)27(21)26-22(28)18-13-16(30-2)10-11-19(18)24/h3-13H,1-2H3,(H,26,28)
Stored Murcko scaffold
N=1c2ccccc2[CH]N(N[CH]c3ccccc3)C1c4ccccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
55.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
464.312 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.599
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1323604