Molecule card · MolClass #18136

1785487

1785487: 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: 18136
InChIKey: ZJBQOARWOBPMGC-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3NC=1CC(C)(C)CC(=O)C=1C(Nc3(cc2(C)))c4ccc(o4)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H23N3O4/c1-11-7-13-14(8-12(11)2)23-20(17-5-6-18(28-17)24(26)27)19-15(22-13)9-21(3,4)10-16(19)25/h5-8,20,22-23H,9-10H2,1-4H3
Stored Murcko scaffold: o1cccc1C2Nc3ccccc3NC4=C2[CH]CCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.367; 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 · 1785487