Structure of molecule 12218

Molecule card · MolClass #12218

3636051

3636051: 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
12218
InChIKey
GDMFOGSEPUJOCG-KAODMTDESA-N
Canonical SMILES
NC(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2))c4ccc(cc4)OCCCOC(=O)NCCCCCC(=O)NO)
Standard InChI
InChI=1S/C34H40N4O9S/c35-32(40)34(20-24-48(43,44)28-13-6-2-7-14-28)30(25-11-4-1-5-12-25)47-31(37-34)26-16-18-27(19-17-26)45-22-10-23-46-33(41)36-21-9-3-8-15-29(39)38-42/h1-2,4-7,11-14,16-19,30,42H,3,8-10,15,20-24H2,(H2,35,40)(H,36,41)(H,38,39)/t30-,34-/m1/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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
21
CDK 2.12 · 2026-08-19
Topological polar surface area
204.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
680.77 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.511
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 · 3636051