Molecule card · MolClass #12648

1912521

1912521: 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: 12648
InChIKey: JZIJMBZOOLDCFI-UHFFFAOYSA-N
Canonical SMILES: O=C(CC(c1cccc(c1)[N+](=O)[O-])Sc2cccs2)c3ccccc3
Standard InChI: InChI=1S/C19H15NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h1-12,18H,13H2
Stored Murcko scaffold: s1cccc1SC(c2ccccc2)C[CH]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.

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.657; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1912521