Molecule card · MolClass #16173

3118994

3118994: 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: 16173
InChIKey: HRUROJMEPAMKFN-UHFFFAOYSA-N
Canonical SMILES: Cn2c5ccccc5(c1cc(ccc12)C4Nc3ccccc3C(=O)N4(O))
Standard InChI: InChI=1S/C21H17N3O2/c1-23-18-9-5-3-6-14(18)16-12-13(10-11-19(16)23)20-22-17-8-4-2-7-15(17)21(25)24(20)26/h2-12,20,22,26H,1H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3ccc4[nH]c5ccccc5c4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.915; 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 · 3118994