Molecule card · MolClass #14396

3069932

3069932: 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: 14396
InChIKey: SPLFLCBETQUZPI-IAYWNYQPSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCCC(C)OC(=O)C2C5(C(=O)N(C(C)CO)C4(C3(=O))))
Standard InChI: InChI=1S/C30H39N3O6/c1-5-31(6-2)21-12-14-22(15-13-21)32-17-9-16-30-25(27(35)33(19(3)18-34)26(30)28(32)36)24-23(39-30)11-8-7-10-20(4)38-29(24)37/h8-9,11-16,19-20,23-26,34H,5-7,10,17-18H2,1-4H3/b11-8-/t19?,20?,23-,24?,25+,26-,30?/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
3069980#14403

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: 537.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.111; 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 · 3069932