Molecule card · MolClass #18267

1966077

1966077: 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: 18267
InChIKey: KSXUDNXTPSGNTK-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)c(CCOC(=O)NNC(=O)c1cccc(C)c1(O))c(C)c2
Standard InChI: InChI=1S/C20H24N2O4/c1-12-10-14(3)16(15(4)11-12)8-9-26-20(25)22-21-19(24)17-7-5-6-13(2)18(17)23/h5-7,10-11,23H,8-9H2,1-4H3,(H,21,24)(H,22,25)
Stored Murcko scaffold: O([CH]NN[CH]c1ccccc1)CCc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.148; 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 · 1966077