Molecule card · MolClass #3532

107027-31-6

107027-31-6: 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: 3532
InChIKey: SBVWICCJWOEILS-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c2cccc1ncc(nc12)c3ccccc3
Standard InChI: InChI=1S/C19H20N4O/c1-23(2)12-11-20-19(24)15-9-6-10-16-18(15)22-17(13-21-16)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,20,24)
Stored Murcko scaffold: n1cc(nc2ccccc12)-c3ccccc3

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.

161697-02-5#6556
1523750#13110
1919043#13287
26670986#30117
49665658#31861
14730722#41054
7972365#45996
24790244#46008

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.249; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 107027-31-6