Molecule card · MolClass #17116

1923886

1923886: 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: 17116
InChIKey: RGFVYWKEZCEVIR-FMIVXFBMSA-N
Canonical SMILES: O=C3NN(c1ccccc1)C(=O)C3(=Cc2cccc(c2Cl)Cl)
Standard InChI: InChI=1S/C16H10Cl2N2O2/c17-13-8-4-5-10(14(13)18)9-12-15(21)19-20(16(12)22)11-6-2-1-3-7-11/h1-9H,(H,19,21)/b12-9+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]NN([CH]2)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.

1950334#16743
ZINC03002579#23567
2082-0084#24630
49645156#30266
24803505#30375
24803698#46822
24821779#48583
24786856#48590
COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.169 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.187; 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.

Auto-fluorescence Prediction
Dataset #13 · 1923886