Molecule card · MolClass #17553

3122476

3122476: 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: 17553
InChIKey: HXLSXGQKTZLXFE-UHFFFAOYSA-N
Canonical SMILES: Nc1c(nnn1c2cccc(c2)C(F)(F)F)C(=O)NCCC3=CCCCC3
Standard InChI: InChI=1S/C18H20F3N5O/c19-18(20,21)13-7-4-8-14(11-13)26-16(22)15(24-25-26)17(27)23-10-9-12-5-2-1-3-6-12/h4-5,7-8,11H,1-3,6,9-10,22H2,(H,23,27)
Stored Murcko scaffold: n1nn(cc1[CH]NCCC2=CCCCC2)-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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.964; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3122476