Molecule card · MolClass #12353

3652533

3652533: 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: 12353
InChIKey: LMZMJYFRBVPBFO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))NCc2ccc(cc2)C(=O)Nc3ccccc3(N)
Standard InChI: InChI=1S/C22H23N3O3/c1-27-20-12-11-17(13-21(20)28-2)24-14-15-7-9-16(10-8-15)22(26)25-19-6-4-3-5-18(19)23/h3-13,24H,14,23H2,1-2H3,(H,25,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc(cc2)CNc3ccccc3

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.

3652536#12355
3652555#12358

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.179; 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 · 3652533