Molecule card · MolClass #15824

1976208

1976208: 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: 15824
InChIKey: GVPMAKLVMHCUGQ-UHFFFAOYSA-N
Canonical SMILES: Cc3c(c(nn3(CC(=O)Nc2c(C#N)c1CCCCc1s2))C(F)(F)F)Br
Standard InChI: InChI=1S/C16H14BrF3N4OS/c1-8-13(17)14(16(18,19)20)23-24(8)7-12(25)22-15-10(6-21)9-4-2-3-5-11(9)26-15/h2-5,7H2,1H3,(H,22,25)
Stored Murcko scaffold: n1cccn1C[CH]Nc2sc3c(c2)CCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.501; 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 · 1976208