Molecule card · MolClass #15355

1398213

1398213: 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: 15355
InChIKey: AROQMQUSAJPVDY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(C)c2C(=O)N(CC1CCCO1)C(Nc2s3)SCC#N
Standard InChI: InChI=1S/C17H19N3O4S2/c1-3-23-16(22)13-10(2)12-14(26-13)19-17(25-8-6-18)20(15(12)21)9-11-5-4-7-24-11/h11H,3-5,7-9H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]c2ccsc12)CC3OCCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.032; 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 · 1398213