Molecule card · MolClass #12762

1915560

1915560: 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: 12762
InChIKey: NUMZNWMRXNYYDD-KPKJPENVSA-N
Canonical SMILES: COC3NCCNC3(NS(=O)(=O)c1ccc(cc1)NC(NC(=O)C=Cc2ccccc2)=S)
Standard InChI: InChI=1S/C21H19N5O4S2/c1-30-20-19(22-13-14-23-20)26-32(28,29)17-10-8-16(9-11-17)24-21(31)25-18(27)12-7-15-5-3-2-4-6-15/h2-14H,1H3,(H,22,26)(H2,24,25,27,31)/b12-7+
Stored Murcko scaffold: n1ccnc(c1)NSc2ccc(cc2)N[CH]N[CH]C=Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.141; 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 · 1915560