Molecule card · MolClass #24725

4581-1348

4581-1348: 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: 4581-1348Compound aggregation · compound_name
MolClass ID: 24725
InChIKey: FTTGJAKVWDSMRN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2noc(n2)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H11N3O4/c1-21-13-7-5-10(6-8-13)14-16-15(22-17-14)11-3-2-4-12(9-11)18(19)20/h2-9H,1H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)-c3ccccc3

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.

2243275#10384
933633#10610
893238#10623
868065#10655
867101#10656
705873#10756
2056784#10965
925735#11244
COc1ccc(cc1OC)c1noc(n1)c1ccc(Cl)cc1#151492
CCCc1ccc(cc1)c1onc(n1)c1ccc(C)cc1#154936

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 91.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.911; 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 · 4581-1348