Molecule card · MolClass #21382

2963

2963: 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: 21382
InChIKey: XDOHRNCCDDHHBW-QGZVFWFLSA-N
Canonical SMILES: CC(C)N1CCC(C1)NC(=O)c5cc2ccccc2n5(Cc3cc(on3)c4ccc(Cl)s4)
Standard InChI: InChI=1S/C24H25ClN4O2S/c1-15(2)28-10-9-17(13-28)26-24(30)20-11-16-5-3-4-6-19(16)29(20)14-18-12-21(31-27-18)22-7-8-23(25)32-22/h3-8,11-12,15,17H,9-10,13-14H2,1-2H3,(H,26,30)/t17-/m1/s1
Stored Murcko scaffold: n1oc(cc1Cn2c([CH]NC3CNCC3)cc4ccccc42)-c5sccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.001 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.467; 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 · 2963