Molecule card · MolClass #18275

1939476

1939476: 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: 18275
InChIKey: VJPZNNSBDOTKNI-ODLFYWEKSA-N
Canonical SMILES: Cc4ccc(c3ccc(C=C2C(=O)c1ccccc1S2)o3)c(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H13NO4S/c1-12-6-8-14(16(10-12)21(23)24)17-9-7-13(25-17)11-19-20(22)15-4-2-3-5-18(15)26-19/h2-11H,1H3/b19-11-
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)C=C3Sc4ccccc4[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 98.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.283; 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 · 1939476