Molecule card · MolClass #22392

4031

4031: 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: 22392
InChIKey: UGMJBIQDIGADIP-VQTJNVASSA-N
Canonical SMILES: COC(=O)CCC1C(=O)N(CCN1S(=O)(=O)Cc2ccccc2)CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C26H35N7O7S2/c1-40-22(35)10-9-20-25(37)32(13-14-33(20)42(38,39)17-18-6-3-2-4-7-18)16-21(34)31-19(8-5-11-30-26(27)28)23(36)24-29-12-15-41-24/h2-4,6-7,12,15,19-20H,5,8-11,13-14,16-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(SCc3ccccc3)CC2

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.

1498#19985
1504#19991
1524#20008
1533#20017
1537#20021
2034#20505
2119#20586
2132#20599
2789#21217
2835#21261
2842#21268
2862#21285

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 244.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.969; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4031