Structure of molecule 11701

Molecule card · MolClass #11701

3214330

3214330: 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
11701
InChIKey
JFDTYCFRCHHKHW-LPYMAVHISA-N
Canonical SMILES
O=C(CCCCCC(=O)Nc1ccccc1(O))NN=CC2CCCNC2Br
Standard InChI
InChI=1S/C19H21BrN4O3/c20-19-14(7-6-12-21-19)13-22-24-18(27)11-3-1-2-10-17(26)23-15-8-4-5-9-16(15)25/h4-9,12-13,25H,1-3,10-11H2,(H,23,26)(H,24,27)/b22-13+
Stored Murcko scaffold
n1cccc(c1)C=NN[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
103.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
433.299 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.46
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 · 3214330