Molecule card · MolClass #17374

1923310

1923310: 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: 17374
InChIKey: SBMSRWFDLPBMRR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2cc(n3nc(cc3(n2))C(=O)N5CCCc4ccccc45)C(F)(F)F
Standard InChI: InChI=1S/C24H19F3N4O/c1-15-8-10-16(11-9-15)18-13-21(24(25,26)27)31-22(28-18)14-19(29-31)23(32)30-12-4-6-17-5-2-3-7-20(17)30/h2-3,5,7-11,13-14H,4,6,12H2,1H3
Stored Murcko scaffold: n1c(ccn2nc(cc12)[CH]N3c4ccccc4CCC3)-c5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.88; 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 · 1923310