Molecule card · MolClass #11836

325

325: 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: 11836
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Canonical SMILES: N#CC(=C(N)Sc1ccccc1(N))C(C#N)=C(N)Sc2ccccc2(N)
Standard InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
Stored Murcko scaffold: S(C=CC=CSc1ccccc1)c2ccccc2

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.

LOPAC 01286#1133
NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc1ccccc1N#154105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.332; 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 · 325