Molecule card · MolClass #12215

3635109

3635109: 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: 12215
InChIKey: YHZHZWCKPHXEEJ-UJCCJREASA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CC(O2)c3ccccc3)CSC4CCNCC4
Standard InChI: InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m0/s1
Stored Murcko scaffold: n1ccc(SCC2OC(OC(c3ccccc3)C2)c4ccccc4)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.

3215595#11794
3635112#12216
3652617#12376

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.037; 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 · 3635109