Molecule card · MolClass #12356

3652551

3652551: 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: 12356
InChIKey: ZIGRJAPXMWVFHW-UHFFFAOYSA-N
Canonical SMILES: C#CCC1CC(OC(O1)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO)c3ccccc3
Standard InChI: InChI=1S/C27H32N2O5/c1-2-10-23-19-24(20-11-6-5-7-12-20)34-27(33-23)21-15-17-22(18-16-21)28-25(30)13-8-3-4-9-14-26(31)29-32/h1,5-7,11-12,15-18,23-24,27,32H,3-4,8-10,13-14,19H2,(H,28,30)(H,29,31)
Stored Murcko scaffold: O1CCC(OC1c2ccccc2)c3ccccc3

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.

3215593#11791
3215599#11800
3634671#12204
3635101#12213
3652599#12370

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.226; 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 · 3652551