Structure of molecule 11869

Molecule card · MolClass #11869

2019958

2019958: 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
11869
InChIKey
PTZPZELONRALLA-WXVAWEFUSA-N
Canonical SMILES
CC(=O)n5cc(C2CC(OCc1ccc(CO)cc1)OC(=C2)C(=O)N3CCOCC3)c4ccccc45
Standard InChI
InChI=1S/C28H30N2O6/c1-19(32)30-16-24(23-4-2-3-5-25(23)30)22-14-26(28(33)29-10-12-34-13-11-29)36-27(15-22)35-18-21-8-6-20(17-31)7-9-21/h2-9,14,16,22,27,31H,10-13,15,17-18H2,1H3/t22-,27+/m0/s1
Stored Murcko scaffold
O1C([CH]N2CCOCC2)=CC(c3c[nH]c4ccccc43)CC1OCc5ccccc5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
90.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
490.549 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.068
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 · 2019958