Molecule card · MolClass #23051

4719

4719: 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: 23051
InChIKey: VXYFKTJCQBMOEF-WEAPTXNRSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCCNC(=O)c1cnccn1)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C25H35N9O6S/c26-25(27)34-13-5-9-19(24(34)38)32-21(35)15-31-22(36)18(33-41(39,40)16-17-6-2-1-3-7-17)8-4-10-30-23(37)20-14-28-11-12-29-20/h1-3,6-7,11-12,14,18-19,24,33,38H,4-5,8-10,13,15-16H2,(H3,26,27)(H,30,37)(H,31,36)(H,32,35)/t18-,19+,24?/m1/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NCCCC([CH]NC[CH]NC2CNCCC2)NSCc3ccccc3

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 240.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.016; 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 · 4719