Molecule card · MolClass #18166

1408583

1408583: 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: 18166
InChIKey: VFRQFMWBKZQFJG-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CSC3NC1CCCCC1C(c2ccc(O)cc2)C3(C#N)
Standard InChI: InChI=1S/C21H22N2O3S/c1-13(2)26-19(25)12-27-21-17(11-22)20(14-7-9-15(24)10-8-14)16-5-3-4-6-18(16)23-21/h7-10,13,24H,3-6,12H2,1-2H3
Stored Murcko scaffold: n1ccc(-c2ccccc2)c3c1CCCC3

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.

3245833#9976
4244294#46142
853302#47119

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.661; 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 · 1408583