Molecule card · MolClass #13249

1918783

1918783: 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: 13249
InChIKey: PGYUCISHJLHTJZ-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C)c3C(N)C4CCN(Cc1ccccc1)C4(Nc23)
Standard InChI: InChI=1S/C20H21N3/c1-13-8-9-14(2)19-17(13)18(21)16-10-11-23(20(16)22-19)12-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H2,21,22)
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
1300936#13223
1918757#13241
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: 303.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.69; 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 · 1918783