Molecule card · MolClass #14395

3187830

3187830: 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: 14395
InChIKey: AJNFCNMHOYTODQ-ZEGXZKAPSA-N
Canonical SMILES: CC2CCC=CC3OC45(C=CCN(c1ccc(cc1)Cl)C(=O)C5(N(C(C)CO)C(=O)C4(C)(C3(C(=O)O2))))
Standard InChI: InChI=1S/C27H31ClN2O6/c1-16(15-31)30-22-23(32)29(19-11-9-18(28)10-12-19)14-6-13-27(22)26(3,25(30)34)21-20(36-27)8-5-4-7-17(2)35-24(21)33/h5-6,8-13,16-17,20-22,31H,4,7,14-15H2,1-3H3/b8-5-/t16?,17?,20-,21?,22-,26+,27?/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
3069932#14396
3069980#14403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.999 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.879; 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 · 3187830