Molecule card · MolClass #20748

2298

2298: 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: 20748
InChIKey: KATMCIGDRCUVHY-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NC(=O)CCc1ccccc1)C(=O)N3(CC(=O)NCC2CCN(CC2)C(=N)N)
Standard InChI: InChI=1S/C24H32N6O3/c1-17-7-9-20(28-21(31)10-8-18-5-3-2-4-6-18)23(33)30(17)16-22(32)27-15-19-11-13-29(14-12-19)24(25)26/h2-7,9,19H,8,10-16H2,1H3,(H3,25,26)(H,27,32)(H,28,31)
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC2=CC=CN([CH]2)C[CH]NCC3CCNCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.171; 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 · 2298