Structure of molecule 12087

Molecule card · MolClass #12087

3553366

3553366: 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

MolClass ID
12087
InChIKey
BQNPQBKSNLHXPI-LZYBPNLTSA-N
Canonical SMILES
ONC(=O)c1cccc(c1)C(=O)NN=Cc2cc(O)ccc2[N+](=O)[O-]
Standard InChI
InChI=1S/C15H12N4O6/c20-12-4-5-13(19(24)25)11(7-12)8-16-17-14(21)9-2-1-3-10(6-9)15(22)18-23/h1-8,20,23H,(H,17,21)(H,18,22)/b16-8+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
154.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.28 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.229
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.

  • BetaCell Transdifferentiation

    Dataset #11 · 3553366