Molecule card · MolClass #15703

1913086

1913086: 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: 15703
InChIKey: LKVJEDOPYILLRI-FZSIALSZSA-N
Canonical SMILES: Oc2ccc(cc2(C=NNC1NCC(CC1Cl)Cl))[N+](=O)[O-]
Standard InChI: InChI=1S/C12H8Cl2N4O3/c13-8-4-10(14)12(15-6-8)17-16-5-7-3-9(18(20)21)1-2-11(7)19/h1-6,19H,(H,15,17)/b16-5+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncccc2

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.

47201018#27950
22401268#32604
47200831#34479
24826405#49077
SEW 02357#58905
CD 01177#80888
SEW 02356#81324
O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc(Cl)c2O)nc1#151775
CN(N=Cc1ccc(O)cc1O)c1ncc(Cl)cc1C(F)(F)F#151879
CN(N=Cc1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl#151880
Brc1cccc(C=NNc2ccccn2)c1#152221
Oc1c(Br)cc(Br)cc1C=NNc1ccccn1#153569
CN(N=Cc1ccccc1)c1ncc(cc1Cl)C(F)(F)F#154857

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.123 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.329; 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.

Auto-fluorescence Prediction
Dataset #13 · 1913086