Molecule card · MolClass #12334

3652404

3652404: 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: 12334
InChIKey: CQVJENLXMFYONH-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc(nc(Nc1ccc(F)c(c1)Cl)c3(cc2(OC)))N4CCCN(CC4)Cc5ccccc5
Standard InChI: InChI=1S/C28H29ClFN5O2/c1-36-25-16-21-24(17-26(25)37-2)32-28(33-27(21)31-20-9-10-23(30)22(29)15-20)35-12-6-11-34(13-14-35)18-19-7-4-3-5-8-19/h3-5,7-10,15-17H,6,11-14,18H2,1-2H3,(H,31,32,33)
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: 522.015 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.691; 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 · 3652404