Molecule card · MolClass #21530

3112

3112: 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: 21530
InChIKey: IXEADVBCPNEHRF-TYSQMLMJSA-N
Canonical SMILES: CC(C)C(C(NC(=O)C(O)Cc1ccccc1)C(=O)N2C3CC(O)CCC3(CC2(C(=O)NCCCCNC(=N)N)))Cl
Standard InChI: InChI=1S/C29H45ClN6O5/c1-17(2)24(30)25(35-27(40)23(38)14-18-8-4-3-5-9-18)28(41)36-21-16-20(37)11-10-19(21)15-22(36)26(39)33-12-6-7-13-34-29(31)32/h3-5,8-9,17,19-25,37-38H,6-7,10-16H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)/t19-,20+,21-,22-,23+,24-,25+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]N2CCC3CCCCC23

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.

1983#20454
4925#23247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.159 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.985; 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 · 3112