Molecule card · MolClass #21512

3094

3094: 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: 21512
InChIKey: ORBQBTOVRNKIFK-VWLOTQADSA-N
Canonical SMILES: NCCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C29H48F3N7O4S/c30-29(31,32)23-12-10-13-24(22-23)44(42,43)37-25(14-11-17-36-28(34)35)27(41)39-20-18-38(19-21-39)26(40)15-8-6-4-2-1-3-5-7-9-16-33/h10,12-13,22,25,37H,1-9,11,14-21,33H2,(H4,34,35,36)/t25-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2ccccc2)CC1

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.

1904#20375
1912#20383
4581#22921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 647.798 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.51; 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 · 3094