Molecule card · MolClass #12212

3635098

3635098: 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: 12212
InChIKey: ALLSZRCEHXENHK-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CC(O2)c3ccccc3)CSc5nc4ccccc4s5
Standard InChI: InChI=1S/C32H35N3O5S2/c36-29(14-6-1-2-7-15-30(37)35-38)33-24-18-16-23(17-19-24)31-39-25(20-27(40-31)22-10-4-3-5-11-22)21-41-32-34-26-12-8-9-13-28(26)42-32/h3-5,8-13,16-19,25,27,31,38H,1-2,6-7,14-15,20-21H2,(H,33,36)(H,35,37)
Stored Murcko scaffold: n1c(sc2ccccc12)SCC3OC(OC(c4ccccc4)C3)c5ccccc5

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: 163.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 605.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.029; 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 · 3635098