Molecule card · MolClass #15304

1966378

1966378: 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: 15304
InChIKey: CZMXLVIZRUQCNZ-UHFFFAOYSA-N
Canonical SMILES: CC(CC(=O)O)CC(=O)N1CCN(CC1)c3ncnc2c3(ccs2)
Standard InChI: InChI=1S/C16H20N4O3S/c1-11(9-14(22)23)8-13(21)19-3-5-20(6-4-19)15-12-2-7-24-16(12)18-10-17-15/h2,7,10-11H,3-6,8-9H2,1H3,(H,22,23)
Stored Murcko scaffold: n1cnc(c2ccsc12)N3CC[N]CC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.852; 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 · 1966378