Molecule card · MolClass #2692

125157-96-2

125157-96-2: 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: 2692
InChIKey: MAQCNOFUROZIRS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc3c(c1)C(C)C2c4ccccc4(N=C2N3(C))
Standard InChI: InChI=1S/C18H18N2/c1-11-8-9-16-14(10-11)12(2)17-13-6-4-5-7-15(13)19-18(17)20(16)3/h4-10,12,17H,1-3H3
Stored Murcko scaffold: N=1c2ccccc2C3C1Nc4ccccc4C3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.964; 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.

Toxicity Benchmark
Dataset #5 · 125157-96-2