Molecule card · MolClass #14348

3069621

3069621: 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: 14348
InChIKey: PFGJBWGRTUPXDF-GGOHJUROSA-N
Canonical SMILES: OCCCN3C(=O)C5C6C(=O)OCCC=CC6(OC45(C=CCN(Cn2nnc1ccccc12)C(=O)C34))
Standard InChI: InChI=1S/C25H27N5O6/c31-13-6-12-29-21-23(33)28(15-30-17-8-2-1-7-16(17)26-27-30)11-5-10-25(21)20(22(29)32)19-18(36-25)9-3-4-14-35-24(19)34/h1-3,5,7-10,18-21,31H,4,6,11-15H2/t18-,19?,20+,21-,25?/m1/s1
Stored Murcko scaffold: n1nn(c2ccccc12)CN3[CH]C4[N][CH]C5C6[CH]OCCC=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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.499; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3069621