Molecule card · MolClass #11796

152

152: 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: 11796
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Canonical SMILES: Cn6c1ccccc1c5c2C(=O)NCc2c4c3ccccc3n(CCC#N)c4c56
Standard InChI: InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3c4[nH]c5ccccc5c4c6c([CH]NC6)c23

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.202; 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 · 152