Molecule card · MolClass #17709

1851276

1851276: 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: 17709
InChIKey: JYKBCVBHPXTLPB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4=C(C)NC=1CCCC(=O)C=1C4(c3ccc(OCc2cccc(F)c2)c(c3)[N+](=O)[O-])
Standard InChI: InChI=1S/C26H25FN2O6/c1-3-34-26(31)23-15(2)28-19-8-5-9-21(30)25(19)24(23)17-10-11-22(20(13-17)29(32)33)35-14-16-6-4-7-18(27)12-16/h4,6-7,10-13,24,28H,3,5,8-9,14H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)C2C=CNC3=C2[CH]CCC3)Cc4ccccc4

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: 4; 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: 107.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.12; 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 · 1851276