Molecule card · MolClass #16943

1305635

1305635: 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: 16943
InChIKey: PPJXKQDLWWWPCB-UHFFFAOYSA-N
Canonical SMILES: O=C2CC(C1COC2(O1))N5NC(c3ccco3)N(c4ccccc4)C5=S
Standard InChI: InChI=1S/C18H15N3O4S/c22-13-9-12(15-10-24-17(13)25-15)21-18(26)20(11-5-2-1-3-6-11)16(19-21)14-7-4-8-23-14/h1-8,12,15,17H,9-10H2
Stored Murcko scaffold: N1=C(c2occc2)N([CH]N1C3C[CH]C4OCC3O4)c5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.49; 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 · 1305635