Structure of molecule 24446

Molecule card · MolClass #24446

8003-9095

8003-9095: 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
8003-9095Compound aggregation · compound_name
MolClass ID
24446
InChIKey
VIYQTAYCCLEHIB-CIAFOILYSA-N
Canonical SMILES
Oc3ccccc3(N=Cc1ccc(cc1)OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])
Standard InChI
InChI=1S/C20H13N3O7/c24-19-4-2-1-3-18(19)21-12-13-5-7-17(8-6-13)30-20(25)14-9-15(22(26)27)11-16(10-14)23(28)29/h1-12,24H/b21-12+
Stored Murcko scaffold
N(=Cc1ccc(O[CH]c2ccccc2)cc1)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.

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
145.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
407.334 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.256
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 · 8003-9095