Molecule card · MolClass #12800

1915730

1915730: 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: 12800
InChIKey: KCSXYQOJVRSYBA-UFWORHAWSA-N
Canonical SMILES: Cc3cccc(OCC(=O)NN=Cc1cc2OCOc2(cc1[N+](=O)[O-]))c3(C)
Standard InChI: InChI=1S/C18H17N3O6/c1-11-4-3-5-15(12(11)2)25-9-18(22)20-19-8-13-6-16-17(27-10-26-16)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)/b19-8+
Stored Murcko scaffold: N(=Cc1ccc2OCOc2c1)N[CH]COc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.318; 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 · 1915730