Molecule card · MolClass #12258

3644448

3644448: 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: 12258
InChIKey: RYVUHYGNJYJUDK-BVAGGSTKSA-N
Canonical SMILES: OCCCCOC1CC(C=C(O1)C(=O)N2CCN(CC2)Cc3ccccc3)c4ccc(cc4)Br
Standard InChI: InChI=1S/C27H33BrN2O4/c28-24-10-8-22(9-11-24)23-18-25(34-26(19-23)33-17-5-4-16-31)27(32)30-14-12-29(13-15-30)20-21-6-2-1-3-7-21/h1-3,6-11,18,23,26,31H,4-5,12-17,19-20H2/t23-,26+/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.

3652258#12314
3652260#12315
3652273#12317

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.956; 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 · 3644448