Molecule card · MolClass #12320

3652295

3652295: 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: 12320
InChIKey: RGSHTFWZQHEXSJ-WIBUTAKZSA-N
Canonical SMILES: CN2C(NC1c3ccccc3(OC2(C)(C1(COC(=O)NCCCCCC(=O)NO))))=S
Standard InChI: InChI=1S/C20H28N4O5S/c1-20-14(12-28-19(26)21-11-7-3-4-10-16(25)23-27)17(22-18(30)24(20)2)13-8-5-6-9-15(13)29-20/h5-6,8-9,14,17,27H,3-4,7,10-12H2,1-2H3,(H,21,26)(H,22,30)(H,23,25)/t14-,17-,20-/m1/s1
Stored Murcko scaffold: [N]1[CH]NC2c3ccccc3OC1C2

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.

3652293#12319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.172; 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 · 3652295