Molecule card · MolClass #20932

2491

2491: 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: 20932
InChIKey: KRCPVLWZQMKRME-XBMUEBEBSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCCC1(C(=O)NC(C=O)CCCN=C(N)N))c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C25H35F3N6O5/c1-24(2,3)39-23(38)33-19(15-7-4-8-16(13-15)25(26,27)28)21(37)34-12-6-10-18(34)20(36)32-17(14-35)9-5-11-31-22(29)30/h4,7-8,13-14,17-19H,5-6,9-12H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/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
985#19474
1295#19784
1672#20146
2362#20810
2472#20915
2479#20920
2483#20924
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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.337; 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 · 2491