Molecule card · MolClass #22358

3993

3993: 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: 22358
InChIKey: UNYWSFMNRIYRDN-NRFANRHFSA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNCCCCOc3ccc(cc3(CN2))Cl)Cc4ccccc4
Standard InChI: InChI=1S/C26H29Cl2N5O3/c27-20-8-9-22-19(13-20)14-30-24(34)17-33-23(28)16-31-25(26(33)35)32-21(12-18-6-2-1-3-7-18)15-29-10-4-5-11-36-22/h1-3,6-9,13,16,21,29H,4-5,10-12,14-15,17H2,(H,30,34)(H,31,32)/t21-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCCCOc3ccccc3CN[CH]C2)Cc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.648; 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 · 3993