Molecule card · MolClass #12773

1915617

1915617: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12773
InChIKey: ANUITJULPBPBHL-UHFFFAOYSA-N
Canonical SMILES: Cc4nn(C)c(NN1C(=O)c2cccc3c(ccc(C1(=O))c23)Cl)c4[N+](=O)[O-]
Standard InChI: InChI=1S/C17H12ClN5O4/c1-8-14(23(26)27)15(21(2)19-8)20-22-16(24)10-5-3-4-9-12(18)7-6-11(13(9)10)17(22)25/h3-7,20H,1-2H3
Stored Murcko scaffold: n1ccc([nH]1)NN2[CH]c3cccc4cccc([CH]2)c43

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.762 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.867; 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 · 1915617
Auto-fluorescence Prediction
Dataset #13 · 1915617