Molecule card · MolClass #21816

3415

3415: 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: 21816
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Canonical SMILES: O=C(CCC(=O)N1CCCCC1)Nc2ccc3C(=O)NC(=O)C(=O)c3(c2)
Standard InChI: InChI=1S/C18H19N3O5/c22-14(6-7-15(23)21-8-2-1-3-9-21)19-11-4-5-12-13(10-11)16(24)18(26)20-17(12)25/h4-5,10H,1-3,6-9H2,(H,19,22)(H,20,25,26)
Stored Murcko scaffold: [CH]1[CH]c2cc(ccc2[CH]N1)N[CH]CC[CH]N3CCCCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.455; 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.

Thrombin Molecule Binding
Dataset #14 · 3415