Molecule card · MolClass #12099

3562114

3562114: 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: 12099
InChIKey: KKTAUKYIHGLBHO-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CC(O2)c3ccccc3)CSc5nc(c4ccccc4)c(o5)c6ccccc6
Standard InChI: InChI=1S/C40H41N3O6S/c44-35(20-12-1-2-13-21-36(45)43-46)41-32-24-22-31(23-25-32)39-47-33(26-34(48-39)28-14-6-3-7-15-28)27-50-40-42-37(29-16-8-4-9-17-29)38(49-40)30-18-10-5-11-19-30/h3-11,14-19,22-25,33-34,39,46H,1-2,12-13,20-21,26-27H2,(H,41,44)(H,43,45)
Stored Murcko scaffold: n1c(oc(-c2ccccc2)c1-c3ccccc3)SCC4OC(OC(c5ccccc5)C4)c6ccccc6

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.

2027357#11871
3635080#12210
3652389#12332
3652552#12357
3652622#12378
3652634#12382

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 691.838 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.336; 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 · 3562114