Molecule card · MolClass #7132

133502-50-8

133502-50-8: 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: 7132
InChIKey: XYSSGYHHAUSTHC-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(cc3)N(C)C
Standard InChI: InChI=1S/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C(=C2C=C[CH]C=C2)c3ccccc3

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.

569-61-9#3442
62902-12-9#7204
633-03-4#9042
2724411#10341
1028#11880
49670292#27430
49647152#29647

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.392; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 133502-50-8
Ames Categorization
Dataset #6 · 133502-50-8