Molecule card · MolClass #16519

1979544

1979544: 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: 16519
InChIKey: MBSRTXDTSKVJRI-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)CC1c5ccccc5(C(=O)c2c(ccc3(c12))Nc4cccc(c4)C(F)(F)F)
Standard InChI: InChI=1S/C24H15F3N2O2/c1-29-19-10-9-18(28-14-6-4-5-13(11-14)24(25,26)27)22-21(19)17(12-20(29)30)15-7-2-3-8-16(15)23(22)31/h2-12,28H,1H3
Stored Murcko scaffold: c1ccc(cc1)Nc2ccc3N[CH]C=c4c5ccccc5cc2c34

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: 4; 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: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.029; 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 · 1979544