Structure of molecule 12178

Molecule card · MolClass #12178

3622837

3622837: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
12178
InChIKey
GADPULZLEZUXOV-NLRVBDNBSA-N
Canonical SMILES
C#CCOc1ccc(cc1)C=NNC(=O)c2ccc(OCCCCCCC(=O)NO)c(c2)OC
Standard InChI
InChI=1S/C25H29N3O6/c1-3-15-33-21-12-9-19(10-13-21)18-26-27-25(30)20-11-14-22(23(17-20)32-2)34-16-7-5-4-6-8-24(29)28-31/h1,9-14,17-18,31H,4-8,15-16H2,2H3,(H,27,30)(H,28,29)/b26-18+
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.

View all molecules with this scaffold →

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
16
CDK 2.12 · 2026-08-19
Topological polar surface area
118.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
467.515 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.406
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 · 3622837