Molecule card · MolClass #19788

1299

1299: 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: 19788
InChIKey: NFSBAHFQWLMCIE-RDIXDNMASA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C)(c1ccccc1)C(=O)N2CCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C24H36N6O5/c1-23(2,3)35-22(34)29-24(4,16-9-6-5-7-10-16)20(33)30-14-12-18(30)19(32)28-17(15-31)11-8-13-27-21(25)26/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,28,32)(H,29,34)(H4,25,26,27)/t17-,18?,24+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCC2

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.

1274#19763
2685#21114
2756#21184
4872#23197

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: 488.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.568; 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 · 1299