Molecule card · MolClass #22663

4312

4312: 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: 22663
InChIKey: LAWJGTHRQJWMDO-GDRMZMBQSA-N
Canonical SMILES: CNC(=O)C(CC1CCCN(C1)C(=N)N)NC(=O)CN4C(=O)CN(CCCc2ccccc2)C(=O)C4(Cc3ccccc3)
Standard InChI: InChI=1S/C32H43N7O4/c1-35-30(42)26(18-25-15-9-17-38(20-25)32(33)34)36-28(40)21-39-27(19-24-12-6-3-7-13-24)31(43)37(22-29(39)41)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,25-27H,8-9,14-22H2,1H3,(H3,33,34)(H,35,42)(H,36,40)/t25?,26-,27+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCCN2[CH]C(N([CH]C2)C[CH]NCCC3CNCCC3)Cc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.73 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.658; 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 · 4312