Molecule card · MolClass #13017

1568074

1568074: 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: 13017
InChIKey: NGBCIYMHXHUPJG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c2C(N)C3CCCCCC3(Nc12)
Standard InChI: InChI=1S/C16H20N2/c1-10-8-9-11(2)16-14(10)15(17)12-6-4-3-5-7-13(12)18-16/h8-9H,3-7H2,1-2H3,(H2,17,18)
Stored Murcko scaffold: n1c2ccccc2cc3c1CCCCC3

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.

3105922#11313
3020093#13404
17431994#47866

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.899; 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 · 1568074