Molecule card · MolClass #22152

3777

3777: 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: 22152
InChIKey: IHCUDFQSCXPEID-FMFZCEJWSA-N
Canonical SMILES: CC25(CCC(Cc1ccccc1)C(=O)N5(C(CS2)C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccccc3s4))
Standard InChI: InChI=1S/C29H34N6O3S2/c1-29-14-13-19(16-18-8-3-2-4-9-18)27(38)35(29)22(17-39-29)25(37)33-21(11-7-15-32-28(30)31)24(36)26-34-20-10-5-6-12-23(20)40-26/h2-6,8-10,12,19,21-22H,7,11,13-17H2,1H3,(H,33,37)(H4,30,31,32)/t19-,21?,22-,29-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4[CH]C(Cc5ccccc5)CCC4SC3

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.

3778#22153
3779#22154

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.726; 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 · 3777