Molecule card · MolClass #19887

1398

1398: 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: 19887
InChIKey: NBVCNSDMMKDXDV-SDHSZQHLSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2))C(=O)c4nccs4
Standard InChI: InChI=1S/C31H37N7O5S/c32-30(33)35-15-7-13-23(26(39)28-34-16-18-44-28)36-27(40)25-14-8-17-38(25)29(41)24(19-21-9-3-1-4-10-21)37-31(42)43-20-22-11-5-2-6-12-22/h1-6,9-12,16,18,23-25H,7-8,13-15,17,19-20H2,(H,36,40)(H,37,42)(H4,32,33,35)/t23-,24-,25+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]C(N[CH]OCc3ccccc3)Cc4ccccc4)CCC2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 619.737 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.649; 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 · 1398