Structure of molecule 11700

Molecule card · MolClass #11700

3214226

3214226: 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
11700
InChIKey
DSXZBFNSYOQFQG-RCCKNPSSSA-N
Canonical SMILES
O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2ccccc2
Standard InChI
InChI=1S/C20H23N3O3/c24-18-12-8-7-11-17(18)22-19(25)13-5-2-6-14-20(26)23-21-15-16-9-3-1-4-10-16/h1,3-4,7-12,15,24H,2,5-6,13-14H2,(H,22,25)(H,23,26)/b21-15+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]CCCCC[CH]Nc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
90.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.416 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.664
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 · 3214226