Molecule card · MolClass #12522

1464645

1464645: 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: 12522
InChIKey: XWPRLLONNDOZNE-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C2NCCCC2(O)
Standard InChI: InChI=1S/C13H13NO2/c1-2-16-11-7-5-10(6-8-11)13-12(15)4-3-9-14-13/h3-9,15H,2H2,1H3
Stored Murcko scaffold: n1ccccc1-c2ccccc2

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.

LOPAC 00548#715
5-allyl-2-(4-nitrophenyl)pyridine#2080
653669#10994
1522012#12517
1548255#12525
1322670#12527
1919228#12613
1915740#12802
1916148#12861
1917890#13089
1271756#13454
1343336#13543
1117903#13560
1655784#17385
24817024#29482
24817615#30470
4240563#31816
14722505#33461
17402309#33738
17409756#39577

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.649; 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.

Xenopus Actin Polymerization
Dataset #12 · 1464645