Molecule card · MolClass #5640

64188-66-5

64188-66-5: 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: 5640
InChIKey: MYTZVIORDXTLQG-UHFFFAOYSA-N
Canonical SMILES: CCCCN3C2c4ccccc4(c1ccccc1C23)
Standard InChI: InChI=1S/C18H19N/c1-2-3-12-19-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)19/h4-11,17-18H,2-3,12H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C4NC24

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.747; 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 · 64188-66-5
Ames Categorization
Dataset #6 · 64188-66-5