Molecule card · MolClass #11687

3089766

3089766: 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: 11687
InChIKey: INADHJKKGXCSHN-YOGXEWEVSA-N
Canonical SMILES: COC5OC(CO)C(OC(=O)Nc2ccccc2(c1ccccc1))C(OC(=O)Nc3ccccc3)C5(OC(=O)Nc4ccccc4)
Standard InChI: InChI=1S/C34H33N3O9/c1-42-31-30(46-33(40)36-24-17-9-4-10-18-24)29(45-32(39)35-23-15-7-3-8-16-23)28(27(21-38)43-31)44-34(41)37-26-20-12-11-19-25(26)22-13-5-2-6-14-22/h2-20,27-31,38H,21H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t27-,28-,29+,30+,31+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC(O[CH]Nc3ccccc3-c4ccccc4)C2O[CH]Nc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 627.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.884; 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 · 3089766