Molecule card · MolClass #24781

C053-0485

C053-0485: 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

Imported compound names: C053-0485Compound aggregation · compound_name
MolClass ID: 24781
InChIKey: GRTUZJWLRUZRPB-UHFFFAOYSA-N
Canonical SMILES: CCCCNc2c(cnc1c(cccc12)OC)C(=O)OCC
Standard InChI: InChI=1S/C17H22N2O3/c1-4-6-10-18-15-12-8-7-9-14(21-3)16(12)19-11-13(15)17(20)22-5-2/h7-9,11H,4-6,10H2,1-3H3,(H,18,19)
Stored Murcko scaffold: n1cccc2ccccc12

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.824; 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.

Compound aggregation
Dataset #16 · C053-0485