Molecule card · MolClass #18383

3119250

3119250: 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: 18383
InChIKey: SHXVXERXWASTED-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)SCc2cc(O)nc(n2)SCC(=O)n4c5ccccc5(c3ccccc34)
Standard InChI: InChI=1S/C26H21N3O2S2/c1-17-10-12-19(13-11-17)32-15-18-14-24(30)28-26(27-18)33-16-25(31)29-22-8-4-2-6-20(22)21-7-3-5-9-23(21)29/h2-14H,15-16H2,1H3,(H,27,28,30)
Stored Murcko scaffold: n1ccc(nc1SC[CH]n2c3ccccc3c4ccccc42)CSc5ccccc5

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: 118.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.171; 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 · 3119250