Molecule card · MolClass #2450

64188-65-4

64188-65-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 2450
InChIKey: YUWSYGFIJQOTQY-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)N4C3c5ccccc5(c2ccccc2C34)
Standard InChI: InChI=1S/C20H21N/c1-2-8-14(9-3-1)21-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)21/h4-7,10-14,19-20H,1-3,8-9H2
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C4N(C24)C5CCCCC5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.225; 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 · 64188-65-4
Ames Categorization
Dataset #6 · 64188-65-4