Molecule card · MolClass #19986

1499

1499: 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: 19986
InChIKey: UNUKBAHHIYWIIX-FTLRAWMYSA-N
Canonical SMILES: COC(=O)NC(CC1CCN(CC1)C(=N)N)C(=O)NCC(=O)NC2CCCN(C(=N)N)C2(O)
Standard InChI: InChI=1S/C19H35N9O5/c1-33-19(32)26-13(9-11-4-7-27(8-5-11)17(20)21)15(30)24-10-14(29)25-12-3-2-6-28(16(12)31)18(22)23/h11-13,16,31H,2-10H2,1H3,(H3,20,21)(H3,22,23)(H,24,30)(H,25,29)(H,26,32)/t12-,13+,16?/m0/s1
Stored Murcko scaffold: [CH](NC[CH]NC1CNCCC1)CCC2CCNCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 222.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.87; 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 · 1499