Structure of molecule 12225

Molecule card · MolClass #12225

3636116

3636116: 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
12225
InChIKey
PPOYGBGKGJXSQM-ZJJOJAIXSA-N
Canonical SMILES
COC(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2))c4ccc(cc4)OCCCOC(=O)NCCCCCC(=O)NO)
Standard InChI
InChI=1S/C35H41N3O10S/c1-45-33(40)35(21-25-49(43,44)29-14-7-3-8-15-29)31(26-12-5-2-6-13-26)48-32(37-35)27-17-19-28(20-18-27)46-23-11-24-47-34(41)36-22-10-4-9-16-30(39)38-42/h2-3,5-8,12-15,17-20,31,42H,4,9-11,16,21-25H2,1H3,(H,36,41)(H,38,39)/t31-,35-/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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
22
CDK 2.12 · 2026-08-19
Topological polar surface area
187.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
695.782 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.56
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • BetaCell Transdifferentiation

    Dataset #11 · 3636116