Molecule card · MolClass #18283

3122693

3122693: 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: 18283
InChIKey: HACWNENDZFBFFN-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CSCc2ccc(o2)C(=O)NC3CCCC(C)C3(C)
Standard InChI: InChI=1S/C22H29NO2S/c1-15-6-4-8-18(12-15)13-26-14-19-10-11-21(25-19)22(24)23-20-9-5-7-16(2)17(20)3/h4,6,8,10-12,16-17,20H,5,7,9,13-14H2,1-3H3,(H,23,24)
Stored Murcko scaffold: o1c(ccc1CSCc2ccccc2)[CH]NC3CCCCC3

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: 2; 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: 67.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.496; 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 · 3122693