Molecule card · MolClass #13265

1918909

1918909: 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: 13265
InChIKey: WWKPORXDPLTXRF-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1C3NC(=O)c4c2CCCCc2sc4(N3))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H15N3O4S/c20-11-6-5-8(19(22)23)7-10(11)14-17-15(21)13-9-3-1-2-4-12(9)24-16(13)18-14/h5-7,14,18,20H,1-4H2,(H,17,21)
Stored Murcko scaffold: s1c2NC(N[CH]c2c3c1CCCC3)c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.103; 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 · 1918909