Molecule card · MolClass #16762

1946730

1946730: 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: 16762
InChIKey: IHVRHQFFNHWPTK-MFOYZWKCSA-N
Canonical SMILES: CC3=C(C#N)C4NC(N)C(C#N)C(C)C4(C3(=Cc1ccc(o1)c2cccc(c2)[N+](=O)[O-]))
Standard InChI: InChI=1S/C23H15N5O3/c1-12-17(21-13(2)19(11-25)23(26)27-22(21)18(12)10-24)9-16-6-7-20(31-16)14-4-3-5-15(8-14)28(29)30/h3-9H,1-2H3,(H2,26,27)/b17-9-
Stored Murcko scaffold: n1cccc2c1C=CC2=Cc3oc(cc3)-c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.482; 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 · 1946730