Molecule card · MolClass #18371

1445091

1445091: 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: 18371
InChIKey: AGNPKXDFPFMJCS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1CCc3c1c(C(=O)OC)c(NC(=O)C2CCNCC2)s3
Standard InChI: InChI=1S/C17H16N2O5S/c1-23-16(21)10-3-4-11-12(10)13(17(22)24-2)15(25-11)19-14(20)9-5-7-18-8-6-9/h5-8,10H,3-4H2,1-2H3,(H,19,20)
Stored Murcko scaffold: n1ccc(cc1)[CH]Nc2sc3c(c2)CCC3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.565; 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 · 1445091