Molecule card · MolClass #12357

3652552

3652552: 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: 12357
InChIKey: OJZRPZVBGBBJIT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C5CC(CSc3nc(c2ccccc2)c(o3)c4ccccc4)OC(O5)c6ccc(cc6)NC(=O)CCCCCCC(=O)OC
Standard InChI: InChI=1S/C50H57N3O9S/c1-58-45(56)23-15-5-3-13-21-43(54)51-39-29-25-35(26-30-39)42-33-41(34-63-50-53-47(36-17-9-7-10-18-36)48(62-50)37-19-11-8-12-20-37)60-49(61-42)38-27-31-40(32-28-38)52-44(55)22-14-4-6-16-24-46(57)59-2/h7-12,17-20,25-32,41-42,49H,3-6,13-16,21-24,33-34H2,1-2H3,(H,51,54)(H,52,55)
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
3562114#12099
3635080#12210
3652389#12332
3652622#12378
3652634#12382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 27; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 876.07 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.104; 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 · 3652552