Structure of molecule 25043

Molecule card · MolClass #25043

8001-4897

8001-4897: 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

Imported compound names
8001-4897Compound aggregation · compound_name
MolClass ID
25043
InChIKey
YKVDXPXIRRYELS-UFFVCSGVSA-N
Canonical SMILES
Oc4c(C=Nc1ccc3c(c1)oc2ccccc23)cc(cc4[N+](=O)[O-])Br
Standard InChI
InChI=1S/C19H11BrN2O4/c20-12-7-11(19(23)16(8-12)22(24)25)10-21-13-5-6-15-14-3-1-2-4-17(14)26-18(15)9-13/h1-10,23H/b21-10+
Stored Murcko scaffold
N(=Cc1ccccc1)c2ccc3c(oc4ccccc43)c2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
88.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.206 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.917
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.

  • Compound aggregation

    Dataset #16 · 8001-4897