Structure of molecule 17831

Molecule card · MolClass #17831

1979376

1979376: 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
17831
InChIKey
LQAQUJNREXHSMC-NBVRZTHBSA-N
Canonical SMILES
O=C4C(=Cc1ccc(o1)c2cc(ccc2Cl)Cl)C=C(c3ccccc3)N4c5ccccc5Br
Standard InChI
InChI=1S/C27H16BrCl2NO2/c28-22-8-4-5-9-24(22)31-25(17-6-2-1-3-7-17)15-18(27(31)32)14-20-11-13-26(33-20)21-16-19(29)10-12-23(21)30/h1-16H/b18-14+
Stored Murcko scaffold
o1c(ccc1-c2ccccc2)C=C3C=C(c4ccccc4)N([CH]3)c5ccccc5

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
33.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
537.232 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.854
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 · 1979376