Molecule card · MolClass #13701

1923039

1923039: 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: 13701
InChIKey: WSVWKLTXUMEALP-UHFFFAOYSA-N
Canonical SMILES: CCCCCc1ccc(cc1)c2ccc(cc2)c3ncc(N)cn3
Standard InChI: InChI=1S/C21H23N3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)21-23-14-20(22)15-24-21/h6-15H,2-5,22H2,1H3
Stored Murcko scaffold: n1cccnc1-c2ccc(cc2)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.641; 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 · 1923039