Structure of molecule 24715

Molecule card · MolClass #24715

4358-4590

4358-4590: 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
4358-4590Compound aggregation · compound_name
MolClass ID
24715
InChIKey
SESQBQFAISLABJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)Nc3nc(nc2ccccc23)c4ccc(cc4)[N+](=O)[O-]
Standard InChI
InChI=1S/C21H16N4O3/c1-28-17-12-8-15(9-13-17)22-21-18-4-2-3-5-19(18)23-20(24-21)14-6-10-16(11-7-14)25(26)27/h2-13H,1H3,(H,22,23,24)
Stored Murcko scaffold
n1c(nc(Nc2ccccc2)c3ccccc13)-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
3
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
90.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.86
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 · 4358-4590