Molecule card · MolClass #17804

1923434

1923434: 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: 17804
InChIKey: VIHVRPIRECDRIM-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)c2nc3nc(cc(n3(n2))C(F)(F)F)c4ccccc4
Standard InChI: InChI=1S/C20H10ClF6N5O/c21-12-7-6-11(19(22,23)24)8-14(12)28-17(33)16-30-18-29-13(10-4-2-1-3-5-10)9-15(20(25,26)27)32(18)31-16/h1-9H,(H,28,33)
Stored Murcko scaffold: n1c(nn2ccc(nc12)-c3ccccc3)[CH]Nc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.77 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.245; 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 · 1923434