Molecule card · MolClass #16857

1517229

1517229: 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: 16857
InChIKey: DDMVUGFGNZXGMM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc2cc4c5CCC(C)Cc5(oc4(c3ccccc23))
Standard InChI: InChI=1S/C24H23NO3S/c1-15-7-10-17(11-8-15)29(26,27)25-22-14-21-19-12-9-16(2)13-23(19)28-24(21)20-6-4-3-5-18(20)22/h3-8,10-11,14,16,25H,9,12-13H2,1-2H3
Stored Murcko scaffold: o1c2c3ccccc3c(cc2c4c1CCCC4)NSc5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.418; 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 · 1517229