Molecule card · MolClass #21043

2612

2612: 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: 21043
InChIKey: XJAFWSHUDKSCOF-FQEVSTJZSA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNCCCOc3ccc(cc3(CN2))Cl)Cc4ccccc4
Standard InChI: InChI=1S/C25H27Cl2N5O3/c26-19-7-8-21-18(12-19)13-29-23(33)16-32-22(27)15-30-24(25(32)34)31-20(14-28-9-4-10-35-21)11-17-5-2-1-3-6-17/h1-3,5-8,12,15,20,28H,4,9-11,13-14,16H2,(H,29,33)(H,30,31)/t20-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCCOc3ccccc3CN[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: 516.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.29; 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 · 2612