Molecule card · MolClass #14358

3189256

3189256: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14358
InChIKey: ZBWKJBTXRKBKIW-LGZUOKGMSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCCOC(=O)C2C5(C(=O)N(CCO)C4(C3(=O))))
Standard InChI: InChI=1S/C27H33N3O6/c1-3-28(4-2)18-9-11-19(12-10-18)29-14-7-13-27-22(24(32)30(15-16-31)23(27)25(29)33)21-20(36-27)8-5-6-17-35-26(21)34/h5,7-13,20-23,31H,3-4,6,14-17H2,1-2H3/t20-,21?,22+,23-,27?/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
3189126#14352

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.833; 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 · 3189256