Molecule card · MolClass #16613

1939601

1939601: 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: 16613
InChIKey: JJDKEQQKGSSLRY-HIXSDJFHSA-N
Canonical SMILES: COC(=O)Cn3c4ccc(C)cc4(c2CCCC(=NCc1ccccc1)c23)
Standard InChI: InChI=1S/C23H24N2O2/c1-16-11-12-21-19(13-16)18-9-6-10-20(23(18)25(21)15-22(26)27-2)24-14-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3/b24-20+
Stored Murcko scaffold: N(=C1c2[nH]c3ccccc3c2CCC1)Cc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.98; 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 · 1939601