Structure of molecule 16821

Molecule card · MolClass #16821

1916084

1916084: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
16821
InChIKey
DSDHEMBVMYHXQL-OPEKNORGSA-N
Canonical SMILES
Cc1ccc2nc(oc2(c1))c3cccc(c3)N=Cc4c(C)c(c(C)c(c4(O))[N+](=O)[O-])Cl
Standard InChI
InChI=1S/C23H18ClN3O4/c1-12-7-8-18-19(9-12)31-23(26-18)15-5-4-6-16(10-15)25-11-17-13(2)20(24)14(3)21(22(17)28)27(29)30/h4-11,28H,1-3H3/b25-11+
Stored Murcko scaffold
N(=Cc1ccccc1)c2cccc(c2)-c3nc4ccccc4o3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
101.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
435.861 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.754
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 · 1916084