Molecule card · MolClass #7214

158470-95-2

158470-95-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7214
InChIKey: REJWHEPLQQPDTB-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4N=C2C(C(C)c1cc(C)ccc1N2(C))c4(c3)
Standard InChI: InChI=1S/C19H20N2/c1-11-5-7-16-15(10-11)18-13(3)14-9-12(2)6-8-17(14)21(4)19(18)20-16/h5-10,13,18H,1-4H3
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: 276.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.401; 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 · 158470-95-2