Molecule card · MolClass #20914

2471

2471: 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: 20914
InChIKey: CMWNPSRVBDCXMR-IBGZPJMESA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNCCOc3ccc(cc3(CN2))Cl)Cc4ccccc4
Standard InChI: InChI=1S/C24H25Cl2N5O3/c25-18-6-7-20-17(11-18)12-28-22(32)15-31-21(26)14-29-23(24(31)33)30-19(13-27-8-9-34-20)10-16-4-2-1-3-5-16/h1-7,11,14,19,27H,8-10,12-13,15H2,(H,28,32)(H,29,30)/t19-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCOc3ccccc3CN[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: 502.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.932; 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 · 2471