Molecule card · MolClass #22477

4118

4118: 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: 22477
InChIKey: VQQKGVYMJPVDSD-UKDJSQQHSA-N
Canonical SMILES: COC2CC(O)(Cc1ccccc1)C(=O)N3C(CCC23)C(=O)NCc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N3[CH]C(Cc4ccccc4)CCC3CC2

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.

670#19180
3582#21976
4410#22758
4414#22761

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.035; 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 · 4118