Molecule card · MolClass #19864

1375

1375: 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: 19864
InChIKey: YISVENRARYSDOR-QBHOUYDASA-N
Canonical SMILES: CC1(C)(CC(=O)C=C(C1)N2CCC(C2)Oc3ccc(cc3)C(Oc4ccc5CCN(Cc5(c4))C(=N)N)C(=O)O)
Standard InChI: InChI=1S/C30H36N4O5/c1-30(2)15-22(14-23(35)16-30)33-12-10-26(18-33)38-24-6-4-20(5-7-24)27(28(36)37)39-25-8-3-19-9-11-34(29(31)32)17-21(19)13-25/h3-8,13-14,26-27H,9-12,15-18H2,1-2H3,(H3,31,32)(H,36,37)/t26-,27?/m0/s1
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CN(C5=C[CH]CCC5)CC4)cc3

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.

2894#21314

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.848; 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 · 1375