Molecule card · MolClass #21022

2590

2590: 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: 21022
InChIKey: UMJYKEWBYJOMFK-PKTZIBPZSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCC#Cc2ccncc2)
Standard InChI: InChI=1S/C27H32N4O4/c1-27(2,3)35-26(34)30-22(19-21-9-5-4-6-10-21)25(33)31-18-8-12-23(31)24(32)29-15-7-11-20-13-16-28-17-14-20/h4-6,9-10,13-14,16-17,22-23H,8,12,15,18-19H2,1-3H3,(H,29,32)(H,30,34)/t22-,23+/m1/s1
Stored Murcko scaffold: C(#CCN[CH]C1N([CH]CCc2ccccc2)CCC1)c3ccncc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.365; 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 · 2590