Structure of molecule 12163

Molecule card · MolClass #12163

3622718

3622718: 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
12163
InChIKey
GHMIQMJNVJFSLU-NLRVBDNBSA-N
Canonical SMILES
ONC(=O)CCCCCCOc2ccc(C(=O)NN=Cc1ccccc1)c3ccccc23
Standard InChI
InChI=1S/C25H27N3O4/c29-24(28-31)14-6-1-2-9-17-32-23-16-15-22(20-12-7-8-13-21(20)23)25(30)27-26-18-19-10-4-3-5-11-19/h3-5,7-8,10-13,15-16,18,31H,1-2,6,9,14,17H2,(H,27,30)(H,28,29)/b26-18+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2cccc3ccccc32

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
100.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
433.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.574
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.

  • BetaCell Transdifferentiation

    Dataset #11 · 3622718