Molecule card · MolClass #17110

1909107

1909107: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17110
InChIKey: FAUJULXEZZQLRA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2C(SCC(=O)c1ccc(cc1)Cl)SC(=S)S2
Standard InChI: InChI=1S/C14H11ClO3S4/c1-2-18-12(17)11-13(22-14(19)21-11)20-7-10(16)8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3
Stored Murcko scaffold: S1[CH]SC(SC[CH]c2ccccc2)=C1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.953 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.339; 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 · 1909107