Molecule card · MolClass #16828

1988232

1988232: 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: 16828
InChIKey: VPTHVBLJBZATDI-UHFFFAOYSA-N
Canonical SMILES: O=C(c1c(F)cccc1(F))N2CCN(CC2)c4ccc5nnc(c3ccccc3)n5(n4)
Standard InChI: InChI=1S/C22H18F2N6O/c23-16-7-4-8-17(24)20(16)22(31)29-13-11-28(12-14-29)19-10-9-18-25-26-21(30(18)27-19)15-5-2-1-3-6-15/h1-10H,11-14H2
Stored Murcko scaffold: n1nc(-c2ccccc2)n3nc(ccc13)N4CCN([CH]c5ccccc5)CC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.632; 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 · 1988232