Molecule card · MolClass #13035

1244471

1244471: 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: 13035
InChIKey: ZQLSTGALJGDIEY-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CC(O)COc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C23H35NO2/c1-3-24(4-2)15-21(25)16-26-22-7-5-20(6-8-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-8,17-19,21,25H,3-4,9-16H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C23CC4CC(CC(C4)C2)C3

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.

1537846#13040
47202232#34472
24827494#49025
24802670#49449
24780962#49808
22415508#49846
22403230#50219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 32.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.245; 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 · 1244471