Molecule card · MolClass #17543

1974537

1974537: 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: 17543
InChIKey: UVXPHCDBQHUCKO-WJDWOHSUSA-N
Canonical SMILES: CC(=O)N4C(=CC1Cc3ccccc3(NC1N2CCOCC2))C(=O)NC4=S
Standard InChI: InChI=1S/C19H18N4O3S/c1-12(24)23-16(18(25)21-19(23)27)11-14-10-13-4-2-3-5-15(13)20-17(14)22-6-8-26-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,21,25,27)/b16-11-
Stored Murcko scaffold: [N]1[CH]N[CH]C1=Cc2cc3ccccc3nc2N4CCOCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.394; 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 · 1974537