Molecule card · MolClass #13213

1152191

1152191: 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: 13213
InChIKey: BFMMLRRYPWMKCR-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCC(CC1)OC(=O)CCC(=O)Nc2ccc(cc2)Cl
Standard InChI: InChI=1S/C20H28ClNO3/c1-20(2,3)14-4-10-17(11-5-14)25-19(24)13-12-18(23)22-16-8-6-15(21)7-9-16/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,22,23)
Stored Murcko scaffold: O([CH]CC[CH]Nc1ccccc1)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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.895 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.608; 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 · 1152191