Molecule card · MolClass #13665

1580324

1580324: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13665
InChIKey: XVXOSLFEAXZVPB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(C)NC(N(C=O)C2(c1ccccc1))=S
Standard InChI: InChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21)
Stored Murcko scaffold: [N]1[CH]NC=CC1c2ccccc2

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: 5; 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: 90.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.899; 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 · 1580324