Molecule card · MolClass #20354

1880

1880: 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: 20354
InChIKey: UEWOKJCHBKCJBO-XMMPIXPASA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C2(Cc3ccccc3(C2))NC(=O)C(CC4CCCCC4)NCC(=O)O
Standard InChI: InChI=1S/C29H37N5O4/c30-26(31)21-12-10-20(11-13-21)17-33-28(38)29(15-22-8-4-5-9-23(22)16-29)34-27(37)24(32-18-25(35)36)14-19-6-2-1-3-7-19/h4-5,8-13,19,24,32H,1-3,6-7,14-18H2,(H3,30,31)(H,33,38)(H,34,37)(H,35,36)/t24-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2(N[CH]CCC3CCCCC3)Cc4ccccc4C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.536; 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 · 1880