Molecule card · MolClass #14354

3069724

3069724: 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: 14354
InChIKey: ILFDUEOFXCLRBF-QTHJGGCBSA-N
Canonical SMILES: CC(C)N2CC=CC34(OC1C=CCCOC(=O)C1C4(C(=O)N(CCO)C3(C2(=O))))
Standard InChI: InChI=1S/C20H26N2O6/c1-12(2)21-8-5-7-20-15(17(24)22(9-10-23)16(20)18(21)25)14-13(28-20)6-3-4-11-27-19(14)26/h3,5-7,12-16,23H,4,8-11H2,1-2H3/t13-,14?,15+,16-,20?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCCC=CC4OC23C=CC1

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.

3189009#14347
3069678#14349
3189250#14355
3189251#14356

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.905; 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 · 3069724