Molecule card · MolClass #18130

1910301

1910301: 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: 18130
InChIKey: RBXVTVGCTDVUME-UHFFFAOYSA-N
Canonical SMILES: N#CC(c1ccc(F)cc1)c2ccc3c(n2)nc(cc3C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C18H8F7N3/c19-10-3-1-9(2-4-10)12(8-26)14-6-5-11-13(17(20,21)22)7-15(18(23,24)25)28-16(11)27-14/h1-7,12H
Stored Murcko scaffold: n1cccc2ccc(nc12)Cc3ccccc3

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.

14730675#51689
14730674#51690
14730178#51725
14730495#51731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.782; 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 · 1910301