Molecule card · MolClass #21369

2950

2950: 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: 21369
InChIKey: HMIFPBWBFGURQV-MRXNPFEDSA-N
Canonical SMILES: CC(C)CC(NC(=O)c1ccc(Cl)s1)C(=O)Nc2ccc(cc2)N3C=CN=CC3(=O)
Standard InChI: InChI=1S/C21H21ClN4O3S/c1-13(2)11-16(25-21(29)17-7-8-18(22)30-17)20(28)24-14-3-5-15(6-4-14)26-10-9-23-12-19(26)27/h3-10,12-13,16H,11H2,1-2H3,(H,24,28)(H,25,29)/t16-/m1/s1
Stored Murcko scaffold: N=1C=CN([CH]C1)c2ccc(cc2)N[CH]CN[CH]c3sccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.936 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.151; 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 · 2950