Molecule card · MolClass #11786

3215583

3215583: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11786
InChIKey: SBJYFIPULXMNTC-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CC(O2)c3ccccc3)CSC4CCCCN4
Standard InChI: InChI=1S/C30H35N3O5S/c34-27(12-6-1-2-7-13-28(35)33-36)32-24-17-15-23(16-18-24)30-37-25(21-39-29-14-8-9-19-31-29)20-26(38-30)22-10-4-3-5-11-22/h3-5,8-11,14-19,25-26,30,36H,1-2,6-7,12-13,20-21H2,(H,32,34)(H,33,35)
Stored Murcko scaffold: n1ccccc1SCC2OC(OC(c3ccccc3)C2)c4ccccc4

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: 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: 4.126; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3215583