Molecule card · MolClass #12378

3652622

3652622: 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: 12378
InChIKey: XDHCWRUUURVEJL-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CC(O2)c3ccc(cc3)[N+](=O)[O-])CSc5nc(c4ccccc4)c(o5)c6ccccc6
Standard InChI: InChI=1S/C40H40N4O8S/c45-35(15-9-1-2-10-16-36(46)43-47)41-31-21-17-30(18-22-31)39-50-33(25-34(51-39)27-19-23-32(24-20-27)44(48)49)26-53-40-42-37(28-11-5-3-6-12-28)38(52-40)29-13-7-4-8-14-29/h3-8,11-14,17-24,33-34,39,47H,1-2,9-10,15-16,25-26H2,(H,41,45)(H,43,46)
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
3652552#12357
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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 736.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.228; 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 · 3652622