Molecule card · MolClass #19606

1117

1117: 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: 19606
InChIKey: RNECCXZBIIYSBX-UHFFFAOYSA-N
Canonical SMILES: CCCN(Cc1ccoc1)C(=O)c2cc(C)cc(c2)OCC3(CC3)CON=C(N)N
Standard InChI: InChI=1S/C22H30N4O4/c1-3-7-26(12-17-4-8-28-13-17)20(27)18-9-16(2)10-19(11-18)29-14-22(5-6-22)15-30-25-21(23)24/h4,8-11,13H,3,5-7,12,14-15H2,1-2H3,(H4,23,24,25)
Stored Murcko scaffold: [N]([CH]c1cccc(OCC2CC2)c1)Cc3cocc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.34; 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 · 1117