Molecule card · MolClass #22084

3697

3697: 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: 22084
InChIKey: LEEIZVYTIHJJNF-GNKBHMEESA-N
Canonical SMILES: CC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NCC2CCN(CC2)C(=N)N
Standard InChI: InChI=1S/C32H55N13O4/c1-20(2)26(44-28(48)24(11-7-15-40-31(35)36)42-25(46)18-21-8-4-3-5-9-21)29(49)43-23(10-6-14-39-30(33)34)27(47)41-19-22-12-16-45(17-13-22)32(37)38/h3-5,8-9,20,22-24,26H,6-7,10-19H2,1-2H3,(H3,37,38)(H,41,47)(H,42,46)(H,43,49)(H,44,48)(H4,33,34,39)(H4,35,36,40)/t23-,24-,26-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]NC[CH]NC[CH]NC[CH]NCC2CCNCC2

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: 17; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 12; CDK 2.12 · 2026-08-19
Rotatable bonds: 26; CDK 2.12 · 2026-08-19
Topological polar surface area: 293.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 685.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.816; 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 · 3697