Molecule card · MolClass #12419

1160786

1160786: 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: 12419
InChIKey: UEEWZNQADKMZNR-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)Nc2ncnc4c2c3CCCCc3s4
Standard InChI: InChI=1S/C16H15N3S/c1-2-6-11(7-3-1)19-15-14-12-8-4-5-9-13(12)20-16(14)18-10-17-15/h1-3,6-7,10H,4-5,8-9H2,(H,17,18,19)
Stored Murcko scaffold: n1cnc(Nc2ccccc2)c3c1sc4c3CCCC4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.784; 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 · 1160786