Molecule card · MolClass #18759

243

243: 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: 18759
InChIKey: CLMQQNAHICZKBZ-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NC(=O)c1ccccc1)C(=O)N3(CC(=O)NCC2CCN(CC2)C(=N)N)
Standard InChI: InChI=1S/C22H28N6O3/c1-15-7-8-18(26-20(30)17-5-3-2-4-6-17)21(31)28(15)14-19(29)25-13-16-9-11-27(12-10-16)22(23)24/h2-8,16H,9-14H2,1H3,(H3,23,24)(H,25,29)(H,26,30)
Stored Murcko scaffold: c1ccc(cc1)[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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.19; 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 · 243