Molecule card · MolClass #17925

1980599

1980599: 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: 17925
InChIKey: AXLNLMHUZYHOEI-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc3c(c1)c4c(C(C)(C)N3(C(=O)Cc2ccccc2))sc(cc45(SC=C(C(=O)OCC)S5))C(=O)OCC
Standard InChI: InChI=1S/C32H33NO6S3/c1-6-37-21-14-15-23-22(17-21)27-28(31(4,5)33(23)26(34)16-20-12-10-9-11-13-20)41-24(29(35)38-7-2)18-32(27)40-19-25(42-32)30(36)39-8-3/h9-15,17-19H,6-8,16H2,1-5H3
Stored Murcko scaffold: S1C=CC2(SC=CS2)C3=C1CN([CH]Cc4ccccc4)c5ccccc53

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 623.807 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.137; 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 · 1980599