Molecule card · MolClass #16804

1924702

1924702: 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: 16804
InChIKey: DVPYBRVTOHRTJB-UYRXBGFRSA-N
Canonical SMILES: OC(=O)CCCN4C(=O)C(=Cc2cn(nc2(c1cccc(c1)[N+](=O)[O-]))c3ccccc3)SC4=S
Standard InChI: InChI=1S/C23H18N4O5S2/c28-20(29)10-5-11-25-22(30)19(34-23(25)33)13-16-14-26(17-7-2-1-3-8-17)24-21(16)15-6-4-9-18(12-15)27(31)32/h1-4,6-9,12-14H,5,10-11H2,(H,28,29)/b19-13-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2cn(nc2-c3ccccc3)-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; 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 · 1924702