Molecule card · MolClass #18252

1909731

1909731: 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: 18252
InChIKey: OCQVAMHRNGYEFE-AUEPDCJTSA-N
Canonical SMILES: CN(C)C=NC(=O)c3c(c1ccccc1)c2NCC(Cc2s3)C(F)(F)F
Standard InChI: InChI=1S/C18H14F3N3OS/c1-24(2)10-23-17(25)16-14(11-6-4-3-5-7-11)15-13(26-16)8-12(9-22-15)18(19,20)21/h3-10H,1-2H3/b23-10+
Stored Murcko scaffold: n1cccc2scc(-c3ccccc3)c12

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.567; 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 · 1909731