Molecule card · MolClass #8726

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: 8726
InChIKey: BSFNGLVBIRYOKZ-UHFFFAOYSA-N
Canonical SMILES: CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)N2Nc3ccccc3(N2)
Standard InChI: InChI=1S/C22H31N3O/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/h9-14,23-24,26H,7-8H2,1-6H3
Stored Murcko scaffold: c1ccc(cc1)N2Nc3ccccc3N2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.031; 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.

Ames Categorization
Dataset #6 · 25973-55-1