Structure of molecule 19995

Molecule card · MolClass #19995

1508

1508: 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
19995
InChIKey
OHEJBNYJWFTDRJ-JDXGNMNLSA-N
Canonical SMILES
CN(C)CC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccccc3)C(=O)N4CCC(CCF)CC4
Standard InChI
InChI=1S/C32H42FN5O3S/c1-37(2)24-28(21-26-9-5-3-6-10-26)35-29-14-18-34-23-31(29)42(40,41)36-30(22-27-11-7-4-8-12-27)32(39)38-19-15-25(13-17-33)16-20-38/h3-12,14,18,23,25,28,30,36H,13,15-17,19-22,24H2,1-2H3,(H,34,35)/t28-,30-/m0/s1
Stored Murcko scaffold
n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
103.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
595.773 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.89
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 · 1508