Molecule card · MolClass #6537

71711-58-5

71711-58-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6537
InChIKey: PIIORHQWPNEVGN-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)c3c(N)c4ccccc4(nc3(c2ccccc12))
Standard InChI: InChI=1S/C19H16N2/c1-11-12(2)17-18(20)15-9-5-6-10-16(15)21-19(17)14-8-4-3-7-13(11)14/h3-10H,1-2H3,(H2,20,21)
Stored Murcko scaffold: n1c2ccccc2cc3ccc4ccccc4c13

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.803; 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 · 71711-58-5
Ames Categorization
Dataset #6 · 71711-58-5