Molecule card · MolClass #17713

1936464

1936464: 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: 17713
InChIKey: HAHZFCSYJIIQEB-VCHYOVAHSA-N
Canonical SMILES: CC(N=Cc1cccc(c1)[N+](=O)[O-])C2COc3ccccc3(O2)
Standard InChI: InChI=1S/C17H16N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-10,12,17H,11H2,1H3/b18-10+
Stored Murcko scaffold: N(=Cc1ccccc1)CC2Oc3ccccc3OC2

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.677; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1936464