Molecule card · MolClass #12768

1452183

1452183: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12768
InChIKey: MLTXBLOLEYNQRX-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)OCC(O)CNC2CC(C)(C)NC(C)(C)C2
Standard InChI: InChI=1S/C21H36N2O2/c1-15(2)16-7-9-19(10-8-16)25-14-18(24)13-22-17-11-20(3,4)23-21(5,6)12-17/h7-10,15,17-18,22-24H,11-14H2,1-6H3
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.

1740367#12746

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: 7; 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: 3.939; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1452183