Molecule card · MolClass #19585

1096

1096: 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: 19585
InChIKey: RBHFZDKMCRSZRJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N(CCC(=O)O)CC2CC2
Standard InChI: InChI=1S/C18H25ClN4O5/c19-14-8-13(9-15(10-14)27-6-1-7-28-22-18(20)21)17(26)23(5-4-16(24)25)11-12-2-3-12/h8-10,12H,1-7,11H2,(H,24,25)(H4,20,21,22)
Stored Murcko scaffold: [N]([CH]c1ccccc1)CC2CC2

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.

1098#19587
1122#19611
2634#21065
2734#21162

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.612; 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 · 1096