Structure of molecule 12098

Molecule card · MolClass #12098

3556685

3556685: 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
12098
InChIKey
UKRUWHKVOHLICO-RXFWQSSRSA-N
Canonical SMILES
C=CC(C)C(OC(=O)Nc1ccc(cc1)OC)c2ccc(cc2)OCCOC(=O)NCCCCCC(=O)NO
Standard InChI
InChI=1S/C28H37N3O8/c1-4-20(2)26(39-28(34)30-22-11-15-23(36-3)16-12-22)21-9-13-24(14-10-21)37-18-19-38-27(33)29-17-7-5-6-8-25(32)31-35/h4,9-16,20,26,35H,1,5-8,17-19H2,2-3H3,(H,29,33)(H,30,34)(H,31,32)/t20-,26+/m0/s1
Stored Murcko scaffold
O([CH]Nc1ccccc1)Cc2ccccc2

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
7
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
144.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
543.61 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.6
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 · 3556685