Molecule card · MolClass #12329

3652383

3652383: 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: 12329
InChIKey: RYXQHQYTVJNDLF-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc(nc(NC1CCCCC1)c3(cc2(OC)))N4CCCN(CC4)Cc5ccccc5
Standard InChI: InChI=1S/C28H37N5O2/c1-34-25-18-23-24(19-26(25)35-2)30-28(31-27(23)29-22-12-7-4-8-13-22)33-15-9-14-32(16-17-33)20-21-10-5-3-6-11-21/h3,5-6,10-11,18-19,22H,4,7-9,12-17,20H2,1-2H3,(H,29,30,31)
Stored Murcko scaffold: n1c(nc(NC2CCCCC2)c3ccccc13)N4CCN(Cc5ccccc5)CCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.372; 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 · 3652383