Molecule card · MolClass #2710

25973-55-1

25973-55-1: 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: 2710
InChIKey: ZMWRRFHBXARRRT-UHFFFAOYSA-N
Canonical SMILES: CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)n2nc3ccccc3(n2)
Standard InChI: InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3
Stored Murcko scaffold: n1c2ccccc2nn1-c3ccccc3

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.

215245-16-2#4880
194590-84-6#5012
1920953#13514
1925649#17340
1280147#17730
24834940#30439
49645112#31447
4262953#31471
49642934#33554
24804230#49434
24803606#49439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.351; 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.

Toxicity Benchmark
Dataset #5 · 25973-55-1