Molecule card · MolClass #12295

3652102

3652102: 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: 12295
InChIKey: PJYLKQCTVDQOGB-RDGATRHJSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCCOC1CC(C=C(O1)C(=O)N2CCOCC2)c3ccccc3
Standard InChI: InChI=1S/C27H39N3O8/c31-24(29-34)11-5-2-6-12-28-27(33)37-16-8-7-15-36-25-20-22(21-9-3-1-4-10-21)19-23(38-25)26(32)30-13-17-35-18-14-30/h1,3-4,9-10,19,22,25,34H,2,5-8,11-18,20H2,(H,28,33)(H,29,31)/t22-,25+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3ccccc3)CC1

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.

2019580#11586
2022496#11867
3652137#12298

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.102; 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 · 3652102