Molecule card · MolClass #13636

1922510

1922510: 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: 13636
InChIKey: YEJSALZRRXJDHB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NCC2CCNCC2
Standard InChI: InChI=1S/C13H14N2/c1-11-2-4-13(5-3-11)15-10-12-6-8-14-9-7-12/h2-9,15H,10H2,1H3
Stored Murcko scaffold: n1ccc(cc1)CNc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.784; 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 · 1922510