Molecule card · MolClass #13304

1375861

1375861: 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: 13304
InChIKey: CHORDQYZIDEEOB-UHFFFAOYSA-N
Canonical SMILES: COc2cc3c(CC(=O)Nc1ccccc1)c(O)cc(c3(cc2(OC)))N4CCCCCC4
Standard InChI: InChI=1S/C26H30N2O4/c1-31-24-14-19-20(15-25(24)32-2)22(28-12-8-3-4-9-13-28)17-23(29)21(19)16-26(30)27-18-10-6-5-7-11-18/h5-7,10-11,14-15,17,29H,3-4,8-9,12-13,16H2,1-2H3,(H,27,30)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Cc2ccc(c3ccccc32)N4CCCCCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.149; 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 · 1375861