Structure of molecule 17932

Molecule card · MolClass #17932

1939472

1939472: 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
17932
InChIKey
JDJWBIAFCDVPFG-UHFFFAOYSA-N
Canonical SMILES
CC=2CC(O)(c1ccccc1)N(N=2)C(=N)c3ccccc3
Standard InChI
InChI=1S/C17H17N3O/c1-13-12-17(21,15-10-6-3-7-11-15)20(19-13)16(18)14-8-4-2-5-9-14/h2-11,18,21H,12H2,1H3
Stored Murcko scaffold
N1=CCC(c2ccccc2)N1[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.417
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 · 1939472