Molecule card · MolClass #12290

3652084

3652084: 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: 12290
InChIKey: QCOUMXWNMKANEX-NSJVFKKDSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCCCCCC3)c4ccc(cc4)Br
Standard InChI: InChI=1S/C34H44BrN3O7/c35-29-16-14-27(15-17-29)28-21-30(33(40)38-19-7-2-1-3-8-20-38)45-32(22-28)43-23-25-10-12-26(13-11-25)24-44-34(41)36-18-6-4-5-9-31(39)37-42/h10-17,21,28,32,42H,1-9,18-20,22-24H2,(H,36,41)(H,37,39)/t28-,32+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCCCCCC2)=CC(c3ccccc3)CC1OCc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 686.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.12; 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 · 3652084