Molecule card · MolClass #14147

2141431

2141431: 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: 14147
InChIKey: AIOFEHDQEVQEAT-ZYZITPBBSA-N
Canonical SMILES: NC(=O)NCC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)Nc4nc3ccccc3s4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(O)cc8))
Standard InChI: InChI=1S/C44H34N6O6S/c45-42(55)46-23-9-10-25-17-22-31-30(24-25)44(41(54)47-31)34(39(52)49-43-48-32-15-7-8-16-33(32)57-43)36-40(53)56-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)50(36)38(44)28-18-20-29(51)21-19-28/h1-8,11-22,24,34-38,51H,23H2,(H,47,54)(H3,45,46,55)(H,48,49,52)/t34-,35-,36-,37+,38+,44-/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)N[CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH]Nc9ccccc98

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.

2141167#14122
2141178#14124
2141189#14127
2141519#14154

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 774.845 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.988; 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 · 2141431