Molecule card · MolClass #16428

1864258

1864258: 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: 16428
InChIKey: XPZOHDAQKRUFMC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c1CCC(C)Cc1sc4(NC(=O)CCN2C(=O)c3cccc(c3(C2(=O)))[N+](=O)[O-])
Standard InChI: InChI=1S/C22H21N3O7S/c1-11-6-7-12-15(10-11)33-19(18(12)22(29)32-2)23-16(26)8-9-24-20(27)13-4-3-5-14(25(30)31)17(13)21(24)28/h3-5,11H,6-10H2,1-2H3,(H,23,26)
Stored Murcko scaffold: s1c(cc2c1CCCC2)N[CH]CCn3cc4ccccc4c3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.396; 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 · 1864258