Molecule card · MolClass #19722

1233

1233: 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: 19722
InChIKey: SRGBWECSJYBARW-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C(=O)C(NCCc1ccccc1)=NC(=C3(c2ccccc2))Cl)NCC4CCNCC4
Standard InChI: InChI=1S/C26H30ClN5O2/c27-24-23(21-9-5-2-6-10-21)32(18-22(33)30-17-20-11-14-28-15-12-20)26(34)25(31-24)29-16-13-19-7-3-1-4-8-19/h1-10,20,28H,11-18H2,(H,29,31)(H,30,33)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]NCC4CCNCC4

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.003 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.863; 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 · 1233