Molecule card · MolClass #17708

1926597

1926597: 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: 17708
InChIKey: IYSUZCLQEKZKQB-UHFFFAOYSA-N
Canonical SMILES: CCOc2cc(cc(c2(OCCOc1ccccc1(C)))Cl)C=C4C(=O)n3c5ccccc5(nc3S4)
Standard InChI: InChI=1S/C27H23ClN2O4S/c1-3-32-23-15-18(14-19(28)25(23)34-13-12-33-22-11-7-4-8-17(22)2)16-24-26(31)30-21-10-6-5-9-20(21)29-27(30)35-24/h4-11,14-16H,3,12-13H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2n3[CH]C(Sc13)=Cc4ccc(OCCOc5ccccc5)cc4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.003 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.193; 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 · 1926597