Molecule card · MolClass #18234

1968629

1968629: 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: 18234
InChIKey: LRJDOSAVKDBFTR-UHFFFAOYSA-N
Canonical SMILES: Cc2noc(c1ccc(cc1)C(F)(F)F)c2C(=O)NNC(=O)c4ccc(CSC3CCCCN3)o4
Standard InChI: InChI=1S/C23H17F3N4O4S/c1-13-19(20(34-30-13)14-5-7-15(8-6-14)23(24,25)26)22(32)29-28-21(31)17-10-9-16(33-17)12-35-18-4-2-3-11-27-18/h2-11H,12H2,1H3,(H,28,31)(H,29,32)
Stored Murcko scaffold: n1oc(c(c1)[CH]NN[CH]c2oc(cc2)CSc3ncccc3)-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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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 · 1968629