Molecule card · MolClass #14366

3069766

3069766: 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: 14366
InChIKey: CBSOQHVNSKAHDC-YRQWKHQNSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCOC(=O)C2C5(C(=O)N(C(CO)C(C)C)C4(C3(=O))))
Standard InChI: InChI=1S/C29H37N3O6/c1-5-30(6-2)19-10-12-20(13-11-19)31-15-8-14-29-24(23-22(38-29)9-7-16-37-28(23)36)26(34)32(25(29)27(31)35)21(17-33)18(3)4/h7-14,18,21-25,33H,5-6,15-17H2,1-4H3/t21?,22-,23+,24+,25-,29?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCC=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.

No other molecules currently have this stored scaffold.

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: 523.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.79; 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 · 3069766