Molecule card · MolClass #22758

4410

4410: 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: 22758
InChIKey: STQIXRRUFSZYLF-PDUBBCCSSA-N
Canonical SMILES: CCC3CC(C(=O)NCc1ccc(cc1)C(=N)N)N4C(=O)C(N)(Cc2ccccc2)CC(OC)C34
Standard InChI: InChI=1S/C27H35N5O3/c1-3-19-13-21(25(33)31-16-18-9-11-20(12-10-18)24(28)29)32-23(19)22(35-2)15-27(30,26(32)34)14-17-7-5-4-6-8-17/h4-12,19,21-23H,3,13-16,30H2,1-2H3,(H3,28,29)(H,31,33)/t19-,21?,22+,23+,27+/m1/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
4118#22477
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.834; 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 · 4410