Molecule card · MolClass #20601

2135

2135: 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: 20601
InChIKey: PPXHRXWNCOILFQ-QGZVFWFLSA-N
Canonical SMILES: CC(C)CC2CC=3C=C(C)N(CC(=O)NCc1ccc(N)nc1(C))C(=O)C=3(NC2(=O))
Standard InChI: InChI=1S/C22H29N5O3/c1-12(2)7-17-9-16-8-13(3)27(22(30)20(16)26-21(17)29)11-19(28)24-10-15-5-6-18(23)25-14(15)4/h5-6,8,12,17H,7,9-11H2,1-4H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/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
2121#20588

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: 411.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.699; 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 · 2135