Molecule card · MolClass #13408

1496825

1496825: 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: 13408
InChIKey: SPVDGHGZUITBBQ-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(C1CC(=NCCS1)C2C(O)CC(C)OC2(=O))c(OC)c3(OC)
Standard InChI: InChI=1S/C20H23NO6S/c1-11-9-14(22)17(20(23)27-11)13-10-16(28-8-7-21-13)12-5-6-15(24-2)19(26-4)18(12)25-3/h5-6,9,16,22H,7-8,10H2,1-4H3
Stored Murcko scaffold: N1=C(C=2[CH]OC=CC2)CC(SCC1)c3ccccc3

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.

1919316#15194
7976777#28651

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: 102.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.517; 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 · 1496825