Molecule card · MolClass #13592

1921984

1921984: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13592
InChIKey: GJVWRSMRECXXAT-VCHYOVAHSA-N
Canonical SMILES: CC3(C)(C2CCC3(C)(C(=O)C2(C=Nc1ccccc1[N+](=O)[O-])))
Standard InChI: InChI=1S/C17H20N2O3/c1-16(2)12-8-9-17(16,3)15(20)11(12)10-18-13-6-4-5-7-14(13)19(21)22/h4-7,10-12H,8-9H2,1-3H3/b18-10+
Stored Murcko scaffold: N(=CC1[CH]C2CCC1C2)c3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.528; 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.

Xenopus Actin Polymerization
Dataset #12 · 1921984
Auto-fluorescence Prediction
Dataset #13 · 1921984