Molecule card · MolClass #21646

3232

3232: 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: 21646
InChIKey: FLMHEBGFVPRVIF-JYFHCDHNSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N2CCCC2(C(=O)NCc1cc(N)sc1))C(C3CCCCC3)C4CCCCC4
Standard InChI: InChI=1S/C30H48N4O4S/c1-30(2,3)38-29(37)33-26(25(21-11-6-4-7-12-21)22-13-8-5-9-14-22)28(36)34-16-10-15-23(34)27(35)32-18-20-17-24(31)39-19-20/h17,19,21-23,25-26H,4-16,18,31H2,1-3H3,(H,32,35)(H,33,37)/t23-,26+/m0/s1
Stored Murcko scaffold: s1ccc(c1)CN[CH]C2N([CH]CC(C3CCCCC3)C4CCCCC4)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 142 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.622; 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 · 3232