Molecule card · MolClass #13103

1917997

1917997: 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: 13103
InChIKey: WYUMTIGEFJLITO-UHFFFAOYSA-N
Canonical SMILES: CN(C)CC(=O)NC2CC(Nc1ccccc12)N(C)C
Standard InChI: InChI=1S/C15H20N4O/c1-18(2)10-15(20)17-13-9-14(19(3)4)16-12-8-6-5-7-11(12)13/h5-9H,10H2,1-4H3,(H,16,17,20)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 48.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.841; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917997
Auto-fluorescence Prediction
Dataset #13 · 1917997