Molecule card · MolClass #14331

3068947

3068947: 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: 14331
InChIKey: DCQRFEIABHPIBB-XOOGYIPISA-N
Canonical SMILES: CC3=C(NC(=O)C(C#N)=CC=Cc1ccc(cc1)N(C)C)C(=O)N(c2ccccc2)N3(C)
Standard InChI: InChI=1S/C25H25N5O2/c1-18-23(25(32)30(29(18)4)22-11-6-5-7-12-22)27-24(31)20(17-26)10-8-9-19-13-15-21(16-14-19)28(2)3/h5-16H,1-4H3,(H,27,31)/b9-8+,20-10+
Stored Murcko scaffold: C(=C[CH]NC1=CNN([CH]1)c2ccccc2)C=Cc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.862; 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 · 3068947