Molecule card · MolClass #12301

3652197

3652197: 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: 12301
InChIKey: JEWJAMOJMIOGIA-MCEYFSPLSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(c1ccc(cc1)Br)C(CCCOC(=O)NCCCCCC(=O)NO)C(OCC)O2
Standard InChI: InChI=1S/C27H37BrN2O8/c1-3-16-36-25(32)23-18-22(19-11-13-20(28)14-12-19)21(26(38-23)35-4-2)9-8-17-37-27(33)29-15-7-5-6-10-24(31)30-34/h3,11-14,18,21-22,26,34H,1,4-10,15-17H2,2H3,(H,29,33)(H,30,31)/t21-,22-,26-/m0/s1
Stored Murcko scaffold: O1C=CC(c2ccccc2)CC1

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.

1951999#11560
3641950#12251
3643393#12253
3643480#12254
49640548#30219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.762; 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 · 3652197