Molecule card · MolClass #11991

3187188

3187188: 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: 11991
InChIKey: YNKNSCQZOAFZPG-LSYYVWMOSA-N
Canonical SMILES: COC(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C28H29NO7S/c1-34-27(31)28(17-20-37(32,33)24-11-6-3-7-12-24)25(21-9-4-2-5-10-21)36-26(29-28)22-13-15-23(16-14-22)35-19-8-18-30/h2-7,9-16,25,30H,8,17-20H2,1H3/t25-,28-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1CCSc3ccccc3)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.

3636051#12218
3636116#12225
3187003#13884
3068189#13886
3068229#13900
3187447#13961
3187452#13964
3068560#13986
3187543#13995
3187546#13998
3186307#14013
3186372#14031
3068113#14077
3186655#14089
3186738#14098
3068666#14100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.214; 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 · 3187188