Molecule card · MolClass #12322

3652329

3652329: 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: 12322
InChIKey: JPSIYWKGJDWXFA-AKFKNWHVSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCC3OC=CC(OC(=O)Nc1ccccc1)C3(OC(=O)Nc2ccccc2)
Standard InChI: InChI=1S/C27H32N4O9/c32-23(31-36)14-8-3-9-16-28-25(33)38-18-22-24(40-27(35)30-20-12-6-2-7-13-20)21(15-17-37-22)39-26(34)29-19-10-4-1-5-11-19/h1-2,4-7,10-13,15,17,21-22,24,36H,3,8-9,14,16,18H2,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t21-,22-,24+/m1/s1
Stored Murcko scaffold: O1C=CC(O[CH]Nc2ccccc2)C(O[CH]Nc3ccccc3)C1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.887; 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 · 3652329