Molecule card · MolClass #12746

1740367

1740367: 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: 12746
InChIKey: SJRVCESJULHBOS-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)c(OCC(O)CNC1CC(C)(C)NC(C)(C)C1)c(C)c2
Standard InChI: InChI=1S/C21H36N2O2/c1-14-8-15(2)19(16(3)9-14)25-13-18(24)12-22-17-10-20(4,5)23-21(6,7)11-17/h8-9,17-18,22-24H,10-13H2,1-7H3
Stored Murcko scaffold: O(c1ccccc1)CCCNC2CCNCC2

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.

1452183#12768

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.878; 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 · 1740367