Molecule card · MolClass #12315

3652260

3652260: 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: 12315
InChIKey: PJRJYRVEOQGPPB-SCEMAZRHSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccc(cc1)Br)C2(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C35H47BrN4O7/c1-2-45-34-29(12-9-23-46-35(43)37-18-8-4-7-13-32(41)38-44)30(27-14-16-28(36)17-15-27)24-31(47-34)33(42)40-21-19-39(20-22-40)25-26-10-5-3-6-11-26/h3,5-6,10-11,14-17,24,29-30,34,44H,2,4,7-9,12-13,18-23,25H2,1H3,(H,37,43)(H,38,41)/t29-,30-,34-/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4ccccc4)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.

3644448#12258
3652258#12314
3652273#12317

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 129.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 715.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.599; 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 · 3652260