Molecule card · MolClass #16794

1545879

1545879: 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: 16794
InChIKey: BLKOLWJMVCWNOZ-UHFFFAOYSA-N
Canonical SMILES: O=C4CCCC5C1CC(CN(C1)S(=O)(=O)c2ccc(F)c(c2)C(=O)Nc3ccc(c(c3)Cl)Cl)CN45
Standard InChI: InChI=1S/C24H20Cl2FN3O4S/c25-19-6-4-16(9-20(19)26)28-24(32)18-10-17(5-7-21(18)27)35(33,34)29-11-14-8-15(13-29)22-2-1-3-23(31)30(22)12-14/h1-7,9-10,14-15H,8,11-13H2,(H,28,32)
Stored Murcko scaffold: S(c1cccc([CH]Nc2ccccc2)c1)N3CC4C5=CC=C[CH]N5CC(C3)C4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.87; 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 · 1545879