Molecule card · MolClass #13223

1300936

1300936: 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: 13223
InChIKey: WEHILCIOIIDQMB-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4NC2C(CCN2(Cc1ccccc1))C(N)c4(c3)
Standard InChI: InChI=1S/C19H19N3/c1-13-7-8-17-16(11-13)18(20)15-9-10-22(19(15)21-17)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,20,21)
Stored Murcko scaffold: n1c2ccccc2cc3c1N(Cc4ccccc4)CC3

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.

1916595#12894
1916646#12898
1918039#13106
1561823#13139
1918614#13212
1918757#13241
1918783#13249
1321418#13441

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.731; 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.

Xenopus Actin Polymerization
Dataset #12 · 1300936