Molecule card · MolClass #3639

62895-88-9

62895-88-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 3639
InChIKey: RFPCZCUWSKCJNM-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OC(C)C
Standard InChI: InChI=1S/C21H26N2O4/c1-12(2)26-20(24)16-10-14(5-7-18(16)22)9-15-6-8-19(23)17(11-15)21(25)27-13(3)4/h5-8,10-13H,9,22-23H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.85; 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 · 62895-88-9