Molecule card · MolClass #13838

1965287

1965287: 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: 13838
InChIKey: OJVSSONHAYVTDZ-UEXRZGERSA-N
Canonical SMILES: COc1ccc(cc1)CC5(C(=O)OC)(C3C(=CC(=O)C3(CC(=O)C(=O)N2CCCC2))CN5(C(=O)c4ccccc4))
Standard InChI: InChI=1S/C31H32N2O7/c1-39-23-12-10-20(11-13-23)18-31(30(38)40-2)27-22(19-33(31)28(36)21-8-4-3-5-9-21)16-25(34)24(27)17-26(35)29(37)32-14-6-7-15-32/h3-5,8-13,16,24,27H,6-7,14-15,17-19H2,1-2H3/t24-,27-,31-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CC3=C[CH]C(C[CH][CH]N4CCCC4)C3C2Cc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.557; 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 · 1965287