Molecule card · MolClass #12170

3622777

3622777: 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: 12170
InChIKey: IYPOSTYLJXVRCO-KVQDIILNSA-N
Canonical SMILES: COc1cc(ccc1(OCCCCCCC(=O)NO))C(=O)NN=Cc2ccc(cc2)N(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C34H36N4O5/c1-42-32-24-27(19-22-31(32)43-23-11-3-2-10-16-33(39)37-41)34(40)36-35-25-26-17-20-30(21-18-26)38(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-22,24-25,41H,2-3,10-11,16,23H2,1H3,(H,36,40)(H,37,39)/b35-25+
Stored Murcko scaffold: N(=Cc1ccc(cc1)N(c2ccccc2)c3ccccc3)N[CH]c4ccccc4

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: 5; 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: 112.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.564; 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 · 3622777