Molecule card · MolClass #16811

1966227

1966227: 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: 16811
InChIKey: PLRRBGKVKPPGQM-UHFFFAOYSA-N
Canonical SMILES: O=C(CC2C(=O)Nc1ccccc1S2)NNC(=O)OCc3cc4OCOc4(cc3[N+](=O)[O-])
Standard InChI: InChI=1S/C19H16N4O8S/c24-17(7-16-18(25)20-11-3-1-2-4-15(11)32-16)21-22-19(26)29-8-10-5-13-14(31-9-30-13)6-12(10)23(27)28/h1-6,16H,7-9H2,(H,20,25)(H,21,24)(H,22,26)
Stored Murcko scaffold: O([CH]NN[CH]CC1Sc2ccccc2N[CH]1)Cc3ccc4OCOc4c3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.311; 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 · 1966227