Molecule card · MolClass #18508

2134139

2134139: 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: 18508
InChIKey: NQACRPLKAQBVLE-RQANFNOLSA-N
Canonical SMILES: COc5cc(CO)cc1c5(OC2C(O)C(C=C(C(=O)NCCO)C12)N(Cc3ccccc3(F))C(=O)COC4CC(C)CCC4(C(C)C))
Standard InChI: InChI=1S/C36H47FN2O8/c1-20(2)24-10-9-21(3)13-29(24)46-19-31(42)39(17-23-7-5-6-8-27(23)37)28-16-26(36(44)38-11-12-40)32-25-14-22(18-41)15-30(45-4)34(25)47-35(32)33(28)43/h5-8,14-16,20-21,24,28-29,32-33,35,40-41,43H,9-13,17-19H2,1-4H3,(H,38,44)/t21-,24+,28+,29-,32-,33-,35-/m0/s1
Stored Murcko scaffold: O1c2ccccc2C3C=CC(N([CH]COC4CCCCC4)Cc5ccccc5)CC13

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.325; 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 · 2134139