Molecule card · MolClass #18382

1988151

1988151: 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: 18382
InChIKey: PLSUMCKFBDFSQU-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2C(=O)Oc1cc(ccc12)S(=O)(=O)N4CCc3ccccc34)NC5CCCCCC5
Standard InChI: InChI=1S/C24H27N3O5S/c28-23(25-18-8-3-1-2-4-9-18)16-26-21-12-11-19(15-22(21)32-24(26)29)33(30,31)27-14-13-17-7-5-6-10-20(17)27/h5-7,10-12,15,18H,1-4,8-9,13-14,16H2,(H,25,28)
Stored Murcko scaffold: O1[CH]N(c2ccc(SN3c4ccccc4CC3)cc12)C[CH]NC5CCCCCC5

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.73; 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 · 1988151