Molecule card · MolClass #20945

2504

2504: 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: 20945
InChIKey: BNLHSTXGBMVOTB-JVUMBYKBSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)OCc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C25H31N7O5S/c26-24(27)29-10-4-7-18(21(34)23-28-11-12-38-23)30-22(35)19-9-8-17-13-31(14-20(33)32(17)19)25(36)37-15-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,35)(H4,26,27,29)/t17-,18?,19-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]OCc4ccccc4)CC3CC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.647; 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 · 2504