Molecule card · MolClass #12321

3652297

3652297: 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: 12321
InChIKey: JOGADUVCDQKKFP-OKEQGEBHSA-N
Canonical SMILES: COc1ccc(cc1)COCC34(Oc2ccccc2C(NC(=O)N3(C))C4(COC(=O)NCCCCCC(=O)NO))
Standard InChI: InChI=1S/C28H36N4O8/c1-32-26(34)30-25-21-8-5-6-9-23(21)40-28(32,18-38-16-19-11-13-20(37-2)14-12-19)22(25)17-39-27(35)29-15-7-3-4-10-24(33)31-36/h5-6,8-9,11-14,22,25,36H,3-4,7,10,15-18H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)/t22-,25-,28+/m1/s1
Stored Murcko scaffold: [N]1[CH]NC2c3ccccc3OC1(COCc4ccccc4)C2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.356; 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 · 3652297