Molecule card · MolClass #24414

4649-0220

4649-0220: 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: 4649-0220Compound aggregation · compound_name
MolClass ID: 24414
InChIKey: QEWPLKIICNLJES-SSZFMOIBSA-N
Canonical SMILES: O=C5Nc1ccccc1C5(=CC2=Nc4ccccc4(C(=O)N2c3ccccc3[N+](=O)[O-]))
Standard InChI: InChI=1S/C23H14N4O4/c28-22-16(14-7-1-3-9-17(14)25-22)13-21-24-18-10-4-2-8-15(18)23(29)26(21)19-11-5-6-12-20(19)27(30)31/h1-13H,(H,25,28)/b16-13-
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1C=C3[CH]Nc4ccccc34)c5ccccc5

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.

1935917#16230
3379-0203#24388
5043-0016#24425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 104.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.389; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · 4649-0220