Molecule card · MolClass #24541

5107-0197

5107-0197: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 5107-0197Compound aggregation · compound_name
MolClass ID: 24541
InChIKey: MSDKABSMDASZQT-UHFFFAOYSA-N
Canonical SMILES: CC=2C=C(N3NC(=O)C(N=Nc1ccccc1)=C3(N=2))C(F)(F)F
Standard InChI: InChI=1S/C14H10F3N5O/c1-8-7-10(14(15,16)17)22-12(18-8)11(13(23)21-22)20-19-9-5-3-2-4-6-9/h2-7H,1H3,(H,21,23)
Stored Murcko scaffold: N(=NC=1[CH]NN2C=CC=NC12)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.

22412397#28370
22412166#35880
17388564#35914

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 69.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.898; 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.

Compound aggregation
Dataset #16 · 5107-0197