Structure of molecule 12053

Molecule card · MolClass #12053

3551925

3551925: 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
12053
InChIKey
IEVPTEVAHZRSPP-LDADJPATSA-N
Canonical SMILES
C=CCOc2ccccc2(C=NNC(=O)c1ccccc1(O))
Standard InChI
InChI=1S/C17H16N2O3/c1-2-11-22-16-10-6-3-7-13(16)12-18-19-17(21)14-8-4-5-9-15(14)20/h2-10,12,20H,1,11H2,(H,19,21)/b18-12+
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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
70.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.9
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 · 3551925