Molecule card · MolClass #18945

432

432: 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: 18945
InChIKey: SYLPABNGPXLAME-UHFFFAOYSA-N
Canonical SMILES: NC1CCN(CC1)Cc2ccc(cc2)OCc3ccccc3
Standard InChI: InChI=1S/C19H24N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-9,18H,10-15,20H2
Stored Murcko scaffold: O(c1ccc(cc1)CN2CCCCC2)Cc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.165; 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.

Thrombin Molecule Binding
Dataset #14 · 432