Molecule card · MolClass #2978

138154-40-2

138154-40-2: 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: 2978
InChIKey: CAHBHXJBZIGLGG-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4(C(=O)c1c23)
Standard InChI: InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13(3)23-17/h6-9,12,22,26H,4-5,10-11H2,1-3H3
Stored Murcko scaffold: n1cn2-c3ccccc3[CH]c4cccc1c42

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.

138154-39-9#6568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.624; 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 · 138154-40-2