Molecule card · MolClass #17952

1943118

1943118: 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: 17952
InChIKey: XJDUVAJUUXYZTF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3cc(n4ncc(C(=O)NCCc2ccccc2)c4(n3))C(F)(F)F
Standard InChI: InChI=1S/C23H19F3N4O/c1-15-7-9-17(10-8-15)19-13-20(23(24,25)26)30-21(29-19)18(14-28-30)22(31)27-12-11-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,27,31)
Stored Murcko scaffold: n1cc([CH]NCCc2ccccc2)c3nc(ccn13)-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.876; 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 · 1943118