Molecule card · MolClass #17074

1934718

1934718: 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: 17074
InChIKey: VGCYMHSDDYOPIT-KPKJPENVSA-N
Canonical SMILES: N=C3NC(=O)C(=Cc1ccc(o1)c2cccc(c2)C(O)=O)S3
Standard InChI: InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7+
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)C=C3S[CH]N[CH]3

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.

1946578#15820
8008-5856#24772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.737; 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 · 1934718