Molecule card · MolClass #23029

4696

4696: 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: 23029
InChIKey: VTMDRMAPYBSBFM-MPQUPPDSSA-N
Canonical SMILES: COc2cc(c(cc2(OCc1ccccc1))C(=O)Cc3ccccc3)C(Nc4ccc(cc4)C(=N)N)C(=O)NC(C(=O)O)c5ccccc5
Standard InChI: InChI=1S/C39H36N4O6/c1-48-33-23-31(30(32(44)21-25-11-5-2-6-12-25)22-34(33)49-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(45)43-35(39(46)47)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,46,47)/t35-,36+/m0/s1
Stored Murcko scaffold: O(c1ccc(c(c1)[CH]Cc2ccccc2)C([CH]NCc3ccccc3)Nc4ccccc4)Cc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 656.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.494; 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 · 4696