Molecule card · MolClass #18464

1927059

1927059: 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: 18464
InChIKey: URTRHGOPPVBPKF-GHXNOFRVSA-N
Canonical SMILES: O=C3NC(NC3(=Cc1ccc(cc1)OC2CCC(CN2)[N+](=O)[O-]))=S
Standard InChI: InChI=1S/C15H10N4O4S/c20-14-12(17-15(24)18-14)7-9-1-4-11(5-2-9)23-13-6-3-10(8-16-13)19(21)22/h1-8H,(H2,17,18,20,24)/b12-7-
Stored Murcko scaffold: n1ccccc1Oc2ccc(cc2)C=C3[CH]N[CH]N3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.112; 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 · 1927059