Molecule card · MolClass #14888

1988963

1988963: 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: 14888
InChIKey: JKPYDBNFZBUKMC-UHFFFAOYSA-N
Canonical SMILES: CC1NCC(CO)C2CC(C(=O)OC12)c4nnc(NCc3ccco3)s4
Standard InChI: InChI=1S/C17H14N4O4S/c1-9-14-12(10(8-22)6-18-9)5-13(16(23)25-14)15-20-21-17(26-15)19-7-11-3-2-4-24-11/h2-6,22H,7-8H2,1H3,(H,19,21)
Stored Murcko scaffold: n1nc(sc1NCc2occc2)C=3[CH]Oc4cnccc4C3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.34; 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 · 1988963