Molecule card · MolClass #2935

114414-79-8

114414-79-8: 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: 2935
InChIKey: JPTGNYFGIJEIFH-UHFFFAOYSA-N
Canonical SMILES: CC3c1ccccc1N(C)C4=Nc2ccccc2C34
Standard InChI: InChI=1S/C17H16N2/c1-11-12-7-4-6-10-15(12)19(2)17-16(11)13-8-3-5-9-14(13)18-17/h3-11,16H,1-2H3
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: 248.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.527; 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 · 114414-79-8