Molecule card · MolClass #18151

1910727

1910727: 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: 18151
InChIKey: QPRZKUKSVXRATK-CAPFRKAQSA-N
Canonical SMILES: COc3ccccc3(C=C(C(=O)NCCCn1ccnc1)c2ccccc2)
Standard InChI: InChI=1S/C22H23N3O2/c1-27-21-11-6-5-10-19(21)16-20(18-8-3-2-4-9-18)22(26)24-12-7-14-25-15-13-23-17-25/h2-6,8-11,13,15-17H,7,12,14H2,1H3,(H,24,26)/b20-16+
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]C(=Cc2ccccc2)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.655; 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 · 1910727