Molecule card · MolClass #12588

1708486

1708486: 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: 12588
InChIKey: SLWCQZCVYSATKX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4=C(CC)NC=1CC(C)(C)CC(=O)C=1C4(c2ccc3OCOc3(c2))
Standard InChI: InChI=1S/C23H27NO5/c1-5-14-21(22(26)27-6-2)19(13-7-8-17-18(9-13)29-12-28-17)20-15(24-14)10-23(3,4)11-16(20)25/h7-9,19,24H,5-6,10-12H2,1-4H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)C3C=CNC4=C3[CH]CCC4

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.

1312516#16345
49667635#34386

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.28; 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 · 1708486