Molecule card · MolClass #21736

3330

3330: 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: 21736
InChIKey: YFEQOILVCDHIMA-MSOLQXFVSA-N
Canonical SMILES: Cc3c(csc3(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O)))C(=N)N
Standard InChI: InChI=1S/C23H33N5O4S/c1-14-16(21(24)25)13-33-19(14)11-27-22(31)18-8-5-9-28(18)23(32)17(26-12-20(29)30)10-15-6-3-2-4-7-15/h5,8,13,15,17-18,26H,2-4,6-7,9-12H2,1H3,(H3,24,25)(H,27,31)(H,29,30)/t17-,18+/m1/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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.

1831#20305
1833#20307
1836#20310
1837#20311
1852#20326
3067#21486
4279#22631

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.41; 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 · 3330