Molecule card · MolClass #20372

1901

1901: 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: 20372
InChIKey: DUAICTIIBXCAAZ-SDHOMARFSA-N
Canonical SMILES: CC(C)CC(NC(=O)NCc1ccc(c(c1)Cl)Cl)C(=O)NC(C2CCCCC2)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C31H44Cl2N8O4S/c1-18(2)15-24(40-31(45)38-17-19-10-11-21(32)22(33)16-19)27(43)41-25(20-7-4-3-5-8-20)28(44)39-23(9-6-12-37-30(34)35)26(42)29-36-13-14-46-29/h10-11,13-14,16,18,20,23-25H,3-9,12,15,17H2,1-2H3,(H,39,44)(H,41,43)(H4,34,35,37)(H2,38,40,45)/t23-,24-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C(N[CH]CN[CH]NCc2ccccc2)C3CCCCC3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 695.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.149; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1901