Molecule card · MolClass #6381

142713-67-5

142713-67-5: 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: 6381
InChIKey: XMYPLRAKFWEDDP-UHFFFAOYSA-N
Canonical SMILES: CC(NCc1ccccc1)C(=O)NCc2ccccc2
Standard InChI: InChI=1S/C17H20N2O/c1-14(18-12-15-8-4-2-5-9-15)17(20)19-13-16-10-6-3-7-11-16/h2-11,14,18H,12-13H2,1H3,(H,19,20)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CNCc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.942; 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 · 142713-67-5