Molecule card · MolClass #16545

3121334

3121334: 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: 16545
InChIKey: XNXSELFIFNKPFZ-ZSOIEALJSA-N
Canonical SMILES: OC(=O)C(=CC(=O)c1ccc(F)cc1)Nc2ccc3NC(=O)Nc3(c2)
Standard InChI: InChI=1S/C17H10FN3O4/c18-10-3-1-9(2-4-10)15(22)8-14(16(23)24)19-11-5-6-12-13(7-11)21-17(25)20-12/h1-8,19H,(H,23,24)/b14-8-
Stored Murcko scaffold: N=1[CH]N=c2cc(ccc12)NC=C[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.252; 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 · 3121334