Molecule card · MolClass #2977

101-72-4

101-72-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7573HSP90 PPI Inhibition · compound_name
MolClass ID: 2977
InChIKey: OUBMGJOQLXMSNT-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2
Standard InChI: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.763; 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 · 101-72-4
Ames Categorization
Dataset #6 · 101-72-4
HSP90 PPI Inhibition
Dataset #9 · 7573