Molecule card · MolClass #11714

3214469

3214469: 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: 11714
InChIKey: HQELNTRZUBYDHI-QUESDIRFSA-N
Canonical SMILES: CC(C)=CCCC(C)CC=NNC(=O)CCCCCC(=O)Nc1ccccc1(O)
Standard InChI: InChI=1S/C23H35N3O3/c1-18(2)10-9-11-19(3)16-17-24-26-23(29)15-6-4-5-14-22(28)25-20-12-7-8-13-21(20)27/h7-8,10,12-13,17,19,27H,4-6,9,11,14-16H2,1-3H3,(H,25,28)(H,26,29)/b24-17+/t19-/m0/s1
Stored Murcko scaffold: c1ccccc1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.673; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3214469