Molecule card · MolClass #20588

2121

2121: 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: 20588
InChIKey: HUWWMXFLXRQHOX-AWEZNQCLSA-N
Canonical SMILES: CCCC2CC=3C=C(C)N(CC(=O)NCc1ccc(N)nc1(C))C(=O)C=3(NC2(=O))
Standard InChI: InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC3=C([CH]2)N[CH]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.

48#18578
47#18601
2093#20561
2135#20601

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.191; 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 · 2121