Molecule card · MolClass #17955

1315960

1315960: 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: 17955
InChIKey: KUVYYSAOYKOZRV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c1CCCCc1sc2N3C(=O)CC(C3(=O))Sc5nc4ccccc4s5
Standard InChI: InChI=1S/C22H20N2O4S3/c1-2-28-21(27)18-12-7-3-5-9-14(12)29-20(18)24-17(25)11-16(19(24)26)31-22-23-13-8-4-6-10-15(13)30-22/h4,6,8,10,16H,2-3,5,7,9,11H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)SC3[CH]N([CH]C3)c4sc5c(c4)CCCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.439; 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 · 1315960