Molecule card · MolClass #14359

3189258

3189258: 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: 14359
InChIKey: MPMNUEHDDDFZAH-CCMOARKESA-N
Canonical SMILES: CC(C)C(CO)N2C(=O)C4C5C(=O)OCC=CC5(OC34(C=CCN(Cc1ccccc1)C(=O)C23))
Standard InChI: InChI=1S/C26H30N2O6/c1-16(2)18(15-29)28-22-24(31)27(14-17-8-4-3-5-9-17)12-7-11-26(22)21(23(28)30)20-19(34-26)10-6-13-33-25(20)32/h3-11,16,18-22,29H,12-15H2,1-2H3/t18?,19-,20+,21+,22-,26?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCC=CC3OC42C=CCN([CH]C14)Cc5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.879; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3189258