Molecule card · MolClass #18237

1541517

1541517: 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: 18237
InChIKey: IDQGBMNAMAIMHE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c1CCC(C)Cc1sc3(NC(=O)CCN2CCOCC2)
Standard InChI: InChI=1S/C19H28N2O4S/c1-3-25-19(23)17-14-5-4-13(2)12-15(14)26-18(17)20-16(22)6-7-21-8-10-24-11-9-21/h13H,3-12H2,1-2H3,(H,20,22)
Stored Murcko scaffold: O1CCN(CC1)CC[CH]Nc2sc3c(c2)CCCC3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.456; 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 · 1541517