Structure of molecule 12843

Molecule card · MolClass #12843

1915963

1915963: 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

MolClass ID
12843
InChIKey
IRAIIIMIMOCDDO-FYJGNVAPSA-N
Canonical SMILES
Oc4ccccc4(C=Nc2c(nc1ccccn12)c3cccc(c3)[N+](=O)[O-])
Standard InChI
InChI=1S/C20H14N4O3/c25-17-9-2-1-6-15(17)13-21-20-19(22-18-10-3-4-11-23(18)20)14-7-5-8-16(12-14)24(26)27/h1-13,25H/b21-13+
Stored Murcko scaffold
N(=Cc1ccccc1)c2c(nc3ccccn32)-c4ccccc4

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
93.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.351 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.696
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1915963

  • Auto-fluorescence Prediction

    Dataset #13 · 1915963