Molecule card · MolClass #3799

125157-98-4

125157-98-4: 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: 3799
InChIKey: LMNVMJKNULZLIA-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4N=C2C(C(C)c1ccccc1N2(C))c4(c3)
Standard InChI: InChI=1S/C18H18N2/c1-11-8-9-15-14(10-11)17-12(2)13-6-4-5-7-16(13)20(3)18(17)19-15/h4-10,12,17H,1-3H3
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: 262.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.964; 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 · 125157-98-4