Molecule card · MolClass #22981

4646

4646: 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: 22981
InChIKey: RRHCILPNFYRFRP-YTMVLYRLSA-N
Canonical SMILES: CNCC(CC1CCCCC1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(N)cc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C31H47FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h7-10,12,16,22-24,27,29,34,37H,2-6,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/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.

4511#22853

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.809 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.191; 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 · 4646