Molecule card · MolClass #20906

2461

2461: 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: 20906
InChIKey: AJEASRLDZKLAGW-DEOSSOPVSA-N
Canonical SMILES: O=C3CN1C(=O)C(=NC=C1Cl)NC(Cc2ccccc2)NCCCCCCOc4ccc(cc4(CN3))Cl
Standard InChI: InChI=1S/C27H31Cl2N5O3/c28-21-10-11-22-20(15-21)16-31-25(35)18-34-23(29)17-32-26(27(34)36)33-24(14-19-8-4-3-5-9-19)30-12-6-1-2-7-13-37-22/h3-5,8-11,15,17,24,30H,1-2,6-7,12-14,16,18H2,(H,31,35)(H,32,33)/t24-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(NCCCCCCOc3ccccc3CN[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: 544.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.501; 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 · 2461