Molecule card · MolClass #22240

3871

3871: 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: 22240
InChIKey: QVDOSWZUBZJJCH-NGFYBIIMSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(c1ccc(O)cc1)C(=O)N2CCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16?,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
2491#20932
2511#20952
2516#20957
2579#21012
3180#21597
3244#21658

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.006; 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 · 3871