Molecule card · MolClass #19152

642

642: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19152
InChIKey: SHMGKPFIDDFOGN-UHFFFAOYSA-N
Canonical SMILES: CC3=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccc(cc1)C(N)=O)N4C(=O)C(N)(Cc2ccccc2)C(=O)N4(C3)
Standard InChI: InChI=1S/C31H37N7O6/c1-19-15-24(38-30(44)31(34,29(43)37(38)18-19)16-20-7-3-2-4-8-20)27(41)36-23(9-5-6-14-32)25(39)28(42)35-17-21-10-12-22(13-11-21)26(33)40/h2-4,7-8,10-13,15,23-24H,5-6,9,14,16-18,32,34H2,1H3,(H2,33,40)(H,35,42)(H,36,41)
Stored Murcko scaffold: c1ccc(cc1)CN[CH][CH]CN[CH]C2C=CCN3[CH]C([CH]N32)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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 603.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.482; 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 · 642