Molecule card · MolClass #14352

3189126

3189126: 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: 14352
InChIKey: BELSQXXLUPKVBZ-MNRYLVJYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCCOC(=O)C2C5(C(=O)N(CCCO)C4(C3(=O))))
Standard InChI: InChI=1S/C28H35N3O6/c1-3-29(4-2)19-10-12-20(13-11-19)30-15-7-14-28-23(22-21(37-28)9-5-6-18-36-27(22)35)25(33)31(16-8-17-32)24(28)26(30)34/h5,7,9-14,21-24,32H,3-4,6,8,15-18H2,1-2H3/t21-,22?,23+,24-,28?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCC=CC3OC42C=CCN([CH]C14)c5ccccc5

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.

3189125#14351
3189256#14358

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.191; 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 · 3189126