Molecule card · MolClass #15611

1924240

1924240: 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: 15611
InChIKey: WJCBNLYRBWYSDA-UHFFFAOYSA-N
Canonical SMILES: O=C2C(C(CNN2(Cc1c(ccc(c1Cl)Cl)Cl))Cl)Cl
Standard InChI: InChI=1S/C11H5Cl5N2O/c12-6-1-2-7(13)9(15)5(6)4-18-11(19)10(16)8(14)3-17-18/h1-3H,4H2
Stored Murcko scaffold: N1=CC=C[CH]N1Cc2ccccc2

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.

CC1C=CC(=O)N(Cc2ccc(Cl)c(Cl)c2)N=1#154279

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.655; 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 · 1924240