Molecule card · MolClass #14071

3068073

3068073: 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: 14071
InChIKey: FFLALQQQRGJVMG-DODOAAEWSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC24(N=C(OC4(c3ccccc3(CN(C(=O)c1ccccc1)C2(=O))))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C34H36N2O7/c1-33(2,3)43-28(38)18-19-34-29(42-30(35-34)23-14-16-26(17-15-23)41-21-9-20-37)27-13-8-7-12-25(27)22-36(32(34)40)31(39)24-10-5-4-6-11-24/h4-8,10-17,29,37H,9,18-22H2,1-3H3/t29-,34-/m0/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12)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.

3636260#12235
3636263#12236
3636296#12239
3636298#12240
3186593#14085

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 584.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.397; 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 · 3068073