Molecule card · MolClass #17731

1979562

1979562: 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: 17731
InChIKey: VQZCWJKLJGUJMY-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C(=O)CN4c2ccccc2N3CCCN=C34
Standard InChI: InChI=1S/C18H17N3O2/c22-14-8-6-13(7-9-14)17(23)12-21-16-5-2-1-4-15(16)20-11-3-10-19-18(20)21/h1-2,4-9,22H,3,10-12H2
Stored Murcko scaffold: N1=C2N(c3ccccc3N2CCC1)C[CH]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.

859561#43308
Br.Oc1ccc(cc1)C(=O)CN1c2ccccc2N2CCCN=C21#152795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 56.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.542; 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 · 1979562