Molecule card · MolClass #11728

3214606

3214606: 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: 11728
InChIKey: WWPXOCHHISMXCA-BUVRLJJBSA-N
Canonical SMILES: CC2(C)(COC(CCCC=NNC(=O)CCCCCC(=O)Nc1ccccc1(O))OC2)
Standard InChI: InChI=1S/C23H35N3O5/c1-23(2)16-30-22(31-17-23)14-8-9-15-24-26-21(29)13-5-3-4-12-20(28)25-18-10-6-7-11-19(18)27/h6-7,10-11,15,22,27H,3-5,8-9,12-14,16-17H2,1-2H3,(H,25,28)(H,26,29)/b24-15+
Stored Murcko scaffold: N(=CCCCC1OCCCO1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.596; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3214606