Molecule card · MolClass #21948

3549

3549: 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: 21948
InChIKey: ZTMVWIJIHZGCIY-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c4ccc(c3ccc(Cc1cccs1)cc3(C(=O)Nc2ccc(cc2)C(=N)N))c(c4)C(=O)O
Standard InChI: InChI=1S/C31H30N4O4S/c1-18(2)17-34-29(36)21-8-12-25(27(16-21)31(38)39)24-11-5-19(14-23-4-3-13-40-23)15-26(24)30(37)35-22-9-6-20(7-10-22)28(32)33/h3-13,15-16,18H,14,17H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)
Stored Murcko scaffold: s1cccc1Cc2ccc(-c3ccccc3)c([CH]Nc4ccccc4)c2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.458; 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 · 3549