Molecule card · MolClass #17859

1940305

1940305: 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: 17859
InChIKey: UPTAZTPNSDPSBK-VCHYOVAHSA-N
Canonical SMILES: OC(=O)CN5C(=O)C(=Cc1ccc(o1)c3cccc2C(=O)c4ccccc4(C(=O)c23))SC5=S
Standard InChI: InChI=1S/C24H13NO6S2/c26-19(27)11-25-23(30)18(33-24(25)32)10-12-8-9-17(31-12)15-6-3-7-16-20(15)22(29)14-5-2-1-4-13(14)21(16)28/h1-10H,11H2,(H,26,27)/b18-10+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2oc(cc2)-c3cccc4cc5ccccc5cc43

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.411; 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 · 1940305