Molecule card · MolClass #14403

3069980

3069980: 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: 14403
InChIKey: BJLLBDOTTYKVQU-DWABGUEBSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCCCOC(=O)C2C5(C(=O)N(C(C)CO)C4(C3(=O))))
Standard InChI: InChI=1S/C29H37N3O6/c1-4-30(5-2)20-11-13-21(14-12-20)31-16-9-15-29-24(26(34)32(19(3)18-33)25(29)27(31)35)23-22(38-29)10-7-6-8-17-37-28(23)36/h7,9-15,19,22-25,33H,4-6,8,16-18H2,1-3H3/b10-7-/t19?,22-,23?,24+,25-,29?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=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.

3189652#14379
3189653#14380
3069900#14387
3187830#14395
3069932#14396

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: 523.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.651; 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 · 3069980