Molecule card · MolClass #13287

1919043

1919043: 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: 13287
InChIKey: MMPGRBFWTQALIM-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C2CNc3ccccc3(N2)
Standard InChI: InChI=1S/C16H14N2O/c1-2-19-13-9-7-12(8-10-13)16-11-17-14-5-3-4-6-15(14)18-16/h3-11H,2H2,1H3
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.

107027-31-6#3532
161697-02-5#6556
1523750#13110
26670986#30117
49665658#31861
14730722#41054
7972365#45996
24790244#46008

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.329; 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 · 1919043