Molecule card · MolClass #17456

2065124

2065124: 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: 17456
InChIKey: XOWJLGFTNPCVAT-HCKZNZMISA-N
Canonical SMILES: CCOC(=O)C2C(=O)OC3(NC(=O)C([N+]#[C-])C23(c1ccccc1))(c4ccccc4)
Standard InChI: InChI=1S/C22H18N2O5/c1-3-28-19(26)16-20(27)29-22(15-12-8-5-9-13-15)21(16,14-10-6-4-7-11-14)17(23-2)18(25)24-22/h4-13,16-17H,3H2,1H3,(H,24,25)/t16?,17?,21-,22-/m0/s1
Stored Murcko scaffold: O1[CH]CC2(c3ccccc3)C[CH]NC12c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.592; 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 · 2065124