Molecule card · MolClass #13714

1913461

1913461: 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: 13714
InChIKey: DLLUOMIEHDZEAL-MDZDMXLPSA-N
Canonical SMILES: O=C(C=Cc1ccccc1)NC(NC(Nc2cccc(c2)[N+](=O)[O-])=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C18H15Cl3N4O3S/c19-18(20,21)16(23-15(26)10-9-12-5-2-1-3-6-12)24-17(29)22-13-7-4-8-14(11-13)25(27)28/h1-11,16H,(H,23,26)(H2,22,24,29)/b10-9+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]NCN[CH]Nc2ccccc2

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: 4; 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: 128.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.762 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.946; 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 · 1913461