Molecule card · MolClass #6097

112022-09-0

112022-09-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6097
InChIKey: HKOLFXDCHCCSCT-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)C1=CC=CN2C(=O)c3ccccc3(N=C12)
Standard InChI: InChI=1S/C17H18N4O2/c1-20(2)11-9-18-16(22)13-7-5-10-21-15(13)19-14-8-4-3-6-12(14)17(21)23/h3-8,10H,9,11H2,1-2H3,(H,18,22)
Stored Murcko scaffold: N=1c2ccccc2[CH]N3C=CC=CC13

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.

24831706#29522
14737913#39420
844305#40747

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.428; 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 · 112022-09-0
Ames Categorization
Dataset #6 · 112022-09-0