Molecule card · MolClass #21835

3434

3434: 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: 21835
InChIKey: ZJMYARLVRTXNSZ-CGHJUBPDSA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC1(Cc2ccncc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C24H30N6O4/c1-14(2)20(28-13-19(31)32)22(33)30-24(9-17-7-8-27-12-18(17)10-24)23(34)29-11-15-3-5-16(6-4-15)21(25)26/h3-8,12,14,20,28H,9-11,13H2,1-2H3,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t20-,24?/m1/s1
Stored Murcko scaffold: n1ccc2c(c1)CC([CH]NCc3ccccc3)C2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.863; 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 · 3434