Molecule card · MolClass #13795

1965239

1965239: 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: 13795
InChIKey: KUGHZFRNBBLZAG-KCWPFWIISA-N
Canonical SMILES: CC(C)=C4C(=O)C(c1ccccc1)=C3CN5C(=O)N(CCc2ccccc2)C(=O)C5(C)(C34)
Standard InChI: InChI=1S/C27H26N2O3/c1-17(2)21-23-20(22(24(21)30)19-12-8-5-9-13-19)16-29-26(32)28(25(31)27(23,29)3)15-14-18-10-6-4-7-11-18/h4-13,23H,14-16H2,1-3H3/t23-,27+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C=2[CH][CH]C3C2CN4[CH]N([CH]C43)CCc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.886; 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 · 1965239