Molecule card · MolClass #7259

91540-29-3

91540-29-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7259
InChIKey: XMPFNEBCESSDIS-UHFFFAOYSA-N
Canonical SMILES: CCCCCN3C2c4ccccc4(c1ccccc1C23)
Standard InChI: InChI=1S/C19H21N/c1-2-3-8-13-20-18-16-11-6-4-9-14(16)15-10-5-7-12-17(15)19(18)20/h4-7,9-12,18-19H,2-3,8,13H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C4NC24

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.316; 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.

Toxicity Benchmark
Dataset #5 · 91540-29-3
Ames Categorization
Dataset #6 · 91540-29-3