Molecule card · MolClass #17022

1927091

1927091: 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: 17022
InChIKey: NUTLVDNMXHSGAY-UHFFFAOYSA-N
Canonical SMILES: Cc1nn(c(C)c1c2cccc(c2)[N+](=O)[O-])c3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C17H13Cl2N3O2/c1-10-17(12-4-3-5-14(8-12)22(23)24)11(2)21(20-10)13-6-7-15(18)16(19)9-13/h3-9H,1-2H3
Stored Murcko scaffold: n1cc(cn1-c2ccccc2)-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.

1910011#17702
24824798#34605
17402855#47312
24818492#47381
17403116#47499
14730589#51702

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.6; 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 · 1927091