Molecule card · MolClass #13084

1917853

1917853: 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: 13084
InChIKey: LAPVFTFXZOTVLT-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)N2CCC(=N2)c3ccccc3
Standard InChI: InChI=1S/C16H14N2O2/c19-16(20)13-6-8-14(9-7-13)18-11-10-15(17-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
Stored Murcko scaffold: N1=C(c2ccccc2)CCN1c3ccccc3

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.

1912899#12429
1912775#12493
1917520#13020
1917614#13038
1917721#13068
1917754#13071
1917927#13094
22410167#49976

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.354; 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 · 1917853