Molecule card · MolClass #18235

1973921

1973921: 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: 18235
InChIKey: OYLWTZDBUGRNEU-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C(=O)c4c1CCCCc1sc4(NC3(Cc2ccccc2)))Nc5cccc(c5)C(F)(F)F
Standard InChI: InChI=1S/C26H22F3N3O2S/c27-26(28,29)17-9-6-10-18(14-17)30-22(33)15-32-21(13-16-7-2-1-3-8-16)31-24-23(25(32)34)19-11-4-5-12-20(19)35-24/h1-3,6-10,14H,4-5,11-13,15H2,(H,30,33)
Stored Murcko scaffold: N=1c2sc3c(c2[CH]N(C1Cc4ccccc4)C[CH]Nc5ccccc5)CCCC3

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: 5; 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: 74.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.909; 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 · 1973921