Molecule card · MolClass #14374

3069847

3069847: 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: 14374
InChIKey: XDAHEXDYRFDFEK-YDDWQDPZSA-N
Canonical SMILES: OCCCCCN3C(=O)C5C6C(=O)OCCCC=CC6(OC45(C=CCN(Cn2nnc1ccccc12)C(=O)C34))
Standard InChI: InChI=1S/C28H33N5O6/c34-16-7-2-6-15-32-24-26(36)31(18-33-20-11-5-4-10-19(20)29-30-33)14-9-13-28(24)23(25(32)35)22-21(39-28)12-3-1-8-17-38-27(22)37/h3-5,9-13,21-24,34H,1-2,6-8,14-18H2/b12-3-/t21-,22?,23+,24-,28?/m1/s1
Stored Murcko scaffold: n1nn(c2ccccc12)CN3[CH]C4[N][CH]C5C6[CH]OCCCC=CC6OC45C=CC3

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.

3187824#14390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 127.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.575; 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 · 3069847