Molecule card · MolClass #12869

1916218

1916218: 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: 12869
InChIKey: QODYWHUXBACHHS-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(NCc2c(O)ccc1C(=O)C(COc12)Oc3ccccc3)C(=O)O
Standard InChI: InChI=1S/C22H23NO6/c1-13(2)10-17(22(26)27)23-11-16-18(24)9-8-15-20(25)19(12-28-21(15)16)29-14-6-4-3-5-7-14/h3-9,12-13,17,23-24H,10-11H2,1-2H3,(H,26,27)
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3ccccc13

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.

1345291#17974
5596-0073#24742
17506546#39402
14742470#40695
14742042#41703
17411548#41732
24792508#43684
862204#43864
7972912#44661
22416037#46808
4243313#47396
17513911#48107
22404271#48744
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.173; 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 · 1916218