Molecule card · MolClass #16252

3118003

3118003: 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: 16252
InChIKey: FJTXCZYIGUHHPW-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1C4C(C#N)=C5N=C(N)c2ccccc2N5(C=3CCCC(=O)C=34)
Standard InChI: InChI=1S/C24H20N4O2/c1-30-20-12-5-3-8-15(20)21-16(13-25)24-27-23(26)14-7-2-4-9-17(14)28(24)18-10-6-11-19(29)22(18)21/h2-5,7-9,12,21H,6,10-11H2,1H3,(H2,26,27)
Stored Murcko scaffold: N1=Cc2ccccc2N3C1=CC(c4ccccc4)C=5[CH]CCCC53

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.

22400530#33405
22400532#48071

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.652; 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 · 3118003