Molecule card · MolClass #17702

1910011

1910011: 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: 17702
InChIKey: XLNMLURMBNWWLN-UHFFFAOYSA-N
Canonical SMILES: Cc1nn(c(N)c1c2cccc(c2)C(F)(F)F)c3cccc(c3)Cl
Standard InChI: InChI=1S/C17H13ClF3N3/c1-10-15(11-4-2-5-12(8-11)17(19,20)21)16(22)24(23-10)14-7-3-6-13(18)9-14/h2-9H,22H2,1H3
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.

1927091#17022
24824798#34605
17402855#47312
24818492#47381
17403116#47499
14730589#51702

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 43.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.754 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.976; 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 · 1910011