Molecule card · MolClass #19474

985

985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19474
InChIKey: UNTYULOIKNKYHN-JLMCIHFGSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCCC1(C(=O)NC(C=O)CCCN=C(N)N))c2ccc(F)cc2
Standard InChI: InChI=1S/C24H35FN6O5/c1-24(2,3)36-23(35)30-19(15-8-10-16(25)11-9-15)21(34)31-13-5-7-18(31)20(33)29-17(14-32)6-4-12-28-22(26)27/h8-11,14,17-19H,4-7,12-13H2,1-3H3,(H,29,33)(H,30,35)(H4,26,27,28)/t17?,18-,19+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCC2

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.

25#18561
606#19116
858#19364
885#19386
909#19405
920#19412
960#19449
1295#19784
1672#20146
2362#20810
2472#20915
2479#20920
2483#20924
2491#20932
2511#20952
2516#20957
2579#21012
3180#21597
3244#21658
3871#22240

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.573; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 985